(E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine

C85H103N15O — CID 146399055

About (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine

(E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine (PubChem CID 146399055) has the molecular formula C85H103N15O and a molecular weight of 1350.86 g/mol. Its IUPAC name is (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine.

Molecular Properties

• Compound Name: (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine
• PubChem CID: 146399055
• Molecular Formula: C85H103N15O
• Molecular Weight: 1350.86 g/mol
• Exact Mass: 1349.85
• IUPAC Name: (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine
• SMILES: C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCC(c2ccc3c(c2)CN[C@@H](CN(C/C=C/CNCc2ccccn2)[C@H]2CCC(c4ccc5c(c4)CN[C@H](CN(C/C=C/CNN4CCOCC4)[C@H]4CCCc6cccnc64)C5)c4cccnc42)C3)c2cccnc21)\CNCc1ccncc1
• InChI: InChI=1S/C85H103N15O/c1-2-16-69-55-93-73(51-64(69)15-1)60-98(42-8-5-33-87-54-62-31-40-86-41-32-62)81-29-27-76(78-20-13-37-91-84(78)81)68-26-24-66-53-75(95-57-71(66)50-68)61-99(43-9-6-34-88-58-72-19-3-4-35-89-72)82-30-28-77(79-21-14-38-92-85(79)82)67-25-23-65-52-74(94-56-70(65)49-67)59-97(44-10-7-39-96-100-45-47-101-48-46-100)80-22-11-17-63-18-12-36-90-83(63)80/h1-10,12-16,18-21,23-26,31-32,35-38,40-41,49-50,73-77,80-82,87-88,93-96H,11,17,22,27-30,33-34,39,42-48,51-61H2/b8-5+,9-6+,10-7+/t73-,74+,75-,76?,77?,80+,81+,82+/m1/s1
• InChIKey: KUKQNQFEVJXSPV-HRQVFFDESA-N
• XLogP: 11.11
• TPSA: 158.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1350.86
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine?

The IUPAC name of (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine (CID 146399055) is (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine.

What is the SMILES notation for (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine?

The canonical SMILES for (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine is C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCC(c2ccc3c(c2)CN[C@@H](CN(C/C=C/CNCc2ccccn2)[C@H]2CCC(c4ccc5c(c4)CN[C@H](CN(C/C=C/CNN4CCOCC4)[C@H]4CCCc6cccnc64)C5)c4cccnc42)C3)c2cccnc21)\CNCc1ccncc1.

What is the InChIKey of (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine?

The InChIKey is KUKQNQFEVJXSPV-HRQVFFDESA-N. The full InChI is InChI=1S/C85H103N15O/c1-2-16-69-55-93-73(51-64(69)15-1)60-98(42-8-5-33-87-54-62-31-40-86-41-32-62)81-29-27-76(78-20-13-37-91-84(78)81)68-26-24-66-53-75(95-57-71(66)50-68)61-99(43-9-6-34-88-58-72-19-3-4-35-89-72)82-30-28-77(79-21-14-38-92-85(79)82)67-25-23-65-52-74(94-56-70(65)49-67)59-97(44-10-7-39-96-100-45-47-101-48-46-100)80-22-11-17-63-18-12-36-90-83(63)80/h1-10,12-16,18-21,23-26,31-32,35-38,40-41,49-50,73-77,80-82,87-88,93-96H,11,17,22,27-30,33-34,39,42-48,51-61H2/b8-5+,9-6+,10-7+/t73-,74+,75-,76?,77?,80+,81+,82+/m1/s1.

What are the key properties of (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine?

(E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine has a molecular weight of 1350.86 g/mol, XLogP of 11.11, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine is sourced from PubChem (CID 146399055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).