N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide

C27H47N5O5 — CID 167362409

About N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide

N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide (PubChem CID 167362409) has the molecular formula C27H47N5O5 and a molecular weight of 521.70 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide
• PubChem CID: 167362409
• Molecular Formula: C27H47N5O5
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.36
• IUPAC Name: N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide
• SMILES: O=C(NC[C@@H](O)[C@@H]1CC2CCC(OCC3CNNC3)CC2CN1)C1CCC(C(=O)N2CCOCC2)CC1
• InChI: InChI=1S/C27H47N5O5/c33-25(16-29-26(34)19-1-3-20(4-2-19)27(35)32-7-9-36-10-8-32)24-12-21-5-6-23(11-22(21)15-28-24)37-17-18-13-30-31-14-18/h18-25,28,30-31,33H,1-17H2,(H,29,34)/t19?,20?,21?,22?,23?,24-,25+/m0/s1
• InChIKey: GDLHIJIHRGUQER-FPTXCUJGSA-N
• XLogP: 0.02
• TPSA: 124.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide?

The IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide (CID 167362409) is N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide?

The canonical SMILES for N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide is O=C(NC[C@@H](O)[C@@H]1CC2CCC(OCC3CNNC3)CC2CN1)C1CCC(C(=O)N2CCOCC2)CC1.

What is the InChIKey of N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide?

The InChIKey is GDLHIJIHRGUQER-FPTXCUJGSA-N. The full InChI is InChI=1S/C27H47N5O5/c33-25(16-29-26(34)19-1-3-20(4-2-19)27(35)32-7-9-36-10-8-32)24-12-21-5-6-23(11-22(21)15-28-24)37-17-18-13-30-31-14-18/h18-25,28,30-31,33H,1-17H2,(H,29,34)/t19?,20?,21?,22?,23?,24-,25+/m0/s1.

What are the key properties of N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide?

N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 521.70 g/mol, XLogP of 0.02, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-4-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(morpholine-4-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 167362409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).