N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide

C34H43N3O2 — CID 163783950

IUPACN-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide
SMILESC=CCN1C2CCC1C13CCC1N(C(c1ccc(C(=O)NC4CCCCCC4)cc1)c1cccc(OC)c1)C23
InChIInChI=1S/C34H43N3O2/c1-3-21-36-28-17-18-29(36)34-20-19-30(34)37(32(28)34)31(25-9-8-12-27(22-25)39-2)23-13-15-24(16-14-23)33(38)35-26-10-6-4-5-7-11-26/h3,8-9,12-16,22,26,28-32H,1,4-7,10-11,17-21H2,2H3,(H,35,38)
InChIKeyMQYDVQFBYPPRLA-UHFFFAOYSA-N
MW525.74 g/mol
LogP6.10
Rot. Bonds8

About N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide

N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide (PubChem CID 163783950) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide.

Molecular Properties

Compound NameN-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide
PubChem CID163783950
Molecular FormulaC34H43N3O2
Molecular Weight525.74 g/mol
Exact Mass525.34
IUPAC NameN-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide
SMILESC=CCN1C2CCC1C13CCC1N(C(c1ccc(C(=O)NC4CCCCCC4)cc1)c1cccc(OC)c1)C23
InChIInChI=1S/C34H43N3O2/c1-3-21-36-28-17-18-29(36)34-20-19-30(34)37(32(28)34)31(25-9-8-12-27(22-25)39-2)23-13-15-24(16-14-23)33(38)35-26-10-6-4-5-7-11-26/h3,8-9,12-16,22,26,28-32H,1,4-7,10-11,17-21H2,2H3,(H,35,38)
InChIKeyMQYDVQFBYPPRLA-UHFFFAOYSA-N
XLogP6.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide?
The IUPAC name of N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide (CID 163783950) is N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide.
What is the SMILES notation for N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide?
The canonical SMILES for N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide is C=CCN1C2CCC1C13CCC1N(C(c1ccc(C(=O)NC4CCCCCC4)cc1)c1cccc(OC)c1)C23.
What is the InChIKey of N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide?
The InChIKey is MQYDVQFBYPPRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O2/c1-3-21-36-28-17-18-29(36)34-20-19-30(34)37(32(28)34)31(25-9-8-12-27(22-25)39-2)23-13-15-24(16-14-23)33(38)35-26-10-6-4-5-7-11-26/h3,8-9,12-16,22,26,28-32H,1,4-7,10-11,17-21H2,2H3,(H,35,38).
What are the key properties of N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide?
N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide has a molecular weight of 525.74 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[(3-methoxyphenyl)-(11-prop-2-enyl-6,11-diazatetracyclo[6.2.1.02,5.02,7]undecan-6-yl)methyl]benzamide is sourced from PubChem (CID 163783950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).