15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide

C27H32ClN5O2S — CID 143205172

IUPAC15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
SMILESCC(C)Nc1ncc2c(=O)c(C(=O)NCCC3CCCCCC3C)c3sc4ccc(Cl)cc4n3c2n1
InChIInChI=1S/C27H32ClN5O2S/c1-15(2)31-27-30-14-19-23(34)22(25(35)29-12-11-17-8-6-4-5-7-16(17)3)26-33(24(19)32-27)20-13-18(28)9-10-21(20)36-26/h9-10,13-17H,4-8,11-12H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyFQFDARSMKFCUKJ-UHFFFAOYSA-N
MW526.11 g/mol
LogP6.27
Rot. Bonds6

About 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide

15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide (PubChem CID 143205172) has the molecular formula C27H32ClN5O2S and a molecular weight of 526.11 g/mol. Its IUPAC name is 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide.

Molecular Properties

Compound Name15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
PubChem CID143205172
Molecular FormulaC27H32ClN5O2S
Molecular Weight526.11 g/mol
Exact Mass525.20
IUPAC Name15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
SMILESCC(C)Nc1ncc2c(=O)c(C(=O)NCCC3CCCCCC3C)c3sc4ccc(Cl)cc4n3c2n1
InChIInChI=1S/C27H32ClN5O2S/c1-15(2)31-27-30-14-19-23(34)22(25(35)29-12-11-17-8-6-4-5-7-16(17)3)26-33(24(19)32-27)20-13-18(28)9-10-21(20)36-26/h9-10,13-17H,4-8,11-12H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyFQFDARSMKFCUKJ-UHFFFAOYSA-N
XLogP6.27
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.11
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
The IUPAC name of 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide (CID 143205172) is 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide.
What is the SMILES notation for 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
The canonical SMILES for 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide is CC(C)Nc1ncc2c(=O)c(C(=O)NCCC3CCCCCC3C)c3sc4ccc(Cl)cc4n3c2n1.
What is the InChIKey of 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
The InChIKey is FQFDARSMKFCUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2S/c1-15(2)31-27-30-14-19-23(34)22(25(35)29-12-11-17-8-6-4-5-7-16(17)3)26-33(24(19)32-27)20-13-18(28)9-10-21(20)36-26/h9-10,13-17H,4-8,11-12H2,1-3H3,(H,29,35)(H,30,31,32).
What are the key properties of 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide?
15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide has a molecular weight of 526.11 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-N-[2-(2-methylcycloheptyl)ethyl]-8-oxo-4-(propan-2-ylamino)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide is sourced from PubChem (CID 143205172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).