(1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine

C25H30N8O3 — CID 170450800

IUPAC(1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine
SMILESCCOc1cc(-c2ccc(N3CCC(O/C(N)=C/C=C(\N)OC)CC3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C25H30N8O3/c1-3-35-18-12-19(24-20-14-29-30-25(20)31-33(24)15-18)16-4-7-23(28-13-16)32-10-8-17(9-11-32)36-22(27)6-5-21(26)34-2/h4-7,12-15,17H,3,8-11,26-27H2,1-2H3,(H,30,31)/b21-5+,22-6+
InChIKeyASHOXRODGFSAET-OXAZHYLESA-N
MW490.57 g/mol
LogP2.90
Rot. Bonds8

About (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine

(1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine (PubChem CID 170450800) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine
PubChem CID170450800
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name(1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine
SMILESCCOc1cc(-c2ccc(N3CCC(O/C(N)=C/C=C(\N)OC)CC3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C25H30N8O3/c1-3-35-18-12-19(24-20-14-29-30-25(20)31-33(24)15-18)16-4-7-23(28-13-16)32-10-8-17(9-11-32)36-22(27)6-5-21(26)34-2/h4-7,12-15,17H,3,8-11,26-27H2,1-2H3,(H,30,31)/b21-5+,22-6+
InChIKeyASHOXRODGFSAET-OXAZHYLESA-N
XLogP2.90
TPSA141.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine (CID 170450800) is (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine is CCOc1cc(-c2ccc(N3CCC(O/C(N)=C/C=C(\N)OC)CC3)nc2)c2c3cn[nH]c3nn2c1.
What is the InChIKey of (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine?
The InChIKey is ASHOXRODGFSAET-OXAZHYLESA-N. The full InChI is InChI=1S/C25H30N8O3/c1-3-35-18-12-19(24-20-14-29-30-25(20)31-33(24)15-18)16-4-7-23(28-13-16)32-10-8-17(9-11-32)36-22(27)6-5-21(26)34-2/h4-7,12-15,17H,3,8-11,26-27H2,1-2H3,(H,30,31)/b21-5+,22-6+.
What are the key properties of (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine?
(1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine has a molecular weight of 490.57 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 170450800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).