N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide

C34H46N2OS — CID 67423020

IUPACN-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide
SMILESCc1c(CC(=O)N(C)C2CCC3(C)C(=CCC4C3CCC35CN(C)C(C)C3CCC45)C2)sc2ccccc12
InChIInChI=1S/C34H46N2OS/c1-21-25-8-6-7-9-30(25)38-31(21)19-32(37)36(5)24-14-16-33(3)23(18-24)10-11-26-28(33)15-17-34-20-35(4)22(2)27(34)12-13-29(26)34/h6-10,22,24,26-29H,11-20H2,1-5H3
InChIKeyWOLGOGRQMUDQST-UHFFFAOYSA-N
MW530.82 g/mol
LogP7.47
Rot. Bonds3

About N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide

N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide (PubChem CID 67423020) has the molecular formula C34H46N2OS and a molecular weight of 530.82 g/mol. Its IUPAC name is N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide
PubChem CID67423020
Molecular FormulaC34H46N2OS
Molecular Weight530.82 g/mol
Exact Mass530.33
IUPAC NameN-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide
SMILESCc1c(CC(=O)N(C)C2CCC3(C)C(=CCC4C3CCC35CN(C)C(C)C3CCC45)C2)sc2ccccc12
InChIInChI=1S/C34H46N2OS/c1-21-25-8-6-7-9-30(25)38-31(21)19-32(37)36(5)24-14-16-33(3)23(18-24)10-11-26-28(33)15-17-34-20-35(4)22(2)27(34)12-13-29(26)34/h6-10,22,24,26-29H,11-20H2,1-5H3
InChIKeyWOLGOGRQMUDQST-UHFFFAOYSA-N
XLogP7.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide?
The IUPAC name of N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide (CID 67423020) is N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide.
What is the SMILES notation for N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide?
The canonical SMILES for N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide is Cc1c(CC(=O)N(C)C2CCC3(C)C(=CCC4C3CCC35CN(C)C(C)C3CCC45)C2)sc2ccccc12.
What is the InChIKey of N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide?
The InChIKey is WOLGOGRQMUDQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2OS/c1-21-25-8-6-7-9-30(25)38-31(21)19-32(37)36(5)24-14-16-33(3)23(18-24)10-11-26-28(33)15-17-34-20-35(4)22(2)27(34)12-13-29(26)34/h6-10,22,24,26-29H,11-20H2,1-5H3.
What are the key properties of N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide?
N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide has a molecular weight of 530.82 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide is sourced from PubChem (CID 67423020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).