2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide

C32H35ClN6O3 — CID 162648774

IUPAC2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)Cc2cn(CCCCC3=CC4Cc5nc6cc(Cl)ccc6c(N)c5C(C3)C4)nn2)ccc1O
InChIInChI=1S/C32H35ClN6O3/c1-42-29-14-20(5-8-28(29)40)17-35-30(41)16-24-18-39(38-37-24)9-3-2-4-19-10-21-12-22(11-19)31-27(13-21)36-26-15-23(33)6-7-25(26)32(31)34/h5-8,10,14-15,18,21-22,40H,2-4,9,11-13,16-17H2,1H3,(H2,34,36)(H,35,41)
InChIKeyWMCRFEREEQOYQN-UHFFFAOYSA-N
MW587.12 g/mol
LogP5.48
Rot. Bonds10

About 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide

2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide (PubChem CID 162648774) has the molecular formula C32H35ClN6O3 and a molecular weight of 587.12 g/mol. Its IUPAC name is 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
PubChem CID162648774
Molecular FormulaC32H35ClN6O3
Molecular Weight587.12 g/mol
Exact Mass586.25
IUPAC Name2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)Cc2cn(CCCCC3=CC4Cc5nc6cc(Cl)ccc6c(N)c5C(C3)C4)nn2)ccc1O
InChIInChI=1S/C32H35ClN6O3/c1-42-29-14-20(5-8-28(29)40)17-35-30(41)16-24-18-39(38-37-24)9-3-2-4-19-10-21-12-22(11-19)31-27(13-21)36-26-15-23(33)6-7-25(26)32(31)34/h5-8,10,14-15,18,21-22,40H,2-4,9,11-13,16-17H2,1H3,(H2,34,36)(H,35,41)
InChIKeyWMCRFEREEQOYQN-UHFFFAOYSA-N
XLogP5.48
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide (CID 162648774) is 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)Cc2cn(CCCCC3=CC4Cc5nc6cc(Cl)ccc6c(N)c5C(C3)C4)nn2)ccc1O.
What is the InChIKey of 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
The InChIKey is WMCRFEREEQOYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O3/c1-42-29-14-20(5-8-28(29)40)17-35-30(41)16-24-18-39(38-37-24)9-3-2-4-19-10-21-12-22(11-19)31-27(13-21)36-26-15-23(33)6-7-25(26)32(31)34/h5-8,10,14-15,18,21-22,40H,2-4,9,11-13,16-17H2,1H3,(H2,34,36)(H,35,41).
What are the key properties of 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide?
2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide has a molecular weight of 587.12 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 162648774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).