13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C43H44N6O5S — CID 58677072

IUPAC13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESO=C(NC1(C(=O)Nc2ncc(-c3cc[nH]c(=O)c3)s2)CCCC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3
InChIInChI=1S/C43H44N6O5S/c50-36-24-29(14-17-44-36)35-25-45-42(55-35)46-41(53)43(15-6-7-16-43)47-39(51)30-12-13-33-34(23-30)49-26-31(40(52)48-18-20-54-21-19-48)22-28-10-4-5-11-32(28)38(49)37(33)27-8-2-1-3-9-27/h4-5,10-14,17,22-25,27H,1-3,6-9,15-16,18-21,26H2,(H,44,50)(H,47,51)(H,45,46,53)
InChIKeyZSNNSWWLAYHIOP-UHFFFAOYSA-N
MW756.93 g/mol
LogP7.10
Rot. Bonds7

About 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 58677072) has the molecular formula C43H44N6O5S and a molecular weight of 756.93 g/mol. Its IUPAC name is 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID58677072
Molecular FormulaC43H44N6O5S
Molecular Weight756.93 g/mol
Exact Mass756.31
IUPAC Name13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESO=C(NC1(C(=O)Nc2ncc(-c3cc[nH]c(=O)c3)s2)CCCC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3
InChIInChI=1S/C43H44N6O5S/c50-36-24-29(14-17-44-36)35-25-45-42(55-35)46-41(53)43(15-6-7-16-43)47-39(51)30-12-13-33-34(23-30)49-26-31(40(52)48-18-20-54-21-19-48)22-28-10-4-5-11-32(28)38(49)37(33)27-8-2-1-3-9-27/h4-5,10-14,17,22-25,27H,1-3,6-9,15-16,18-21,26H2,(H,44,50)(H,47,51)(H,45,46,53)
InChIKeyZSNNSWWLAYHIOP-UHFFFAOYSA-N
XLogP7.10
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 58677072) is 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is O=C(NC1(C(=O)Nc2ncc(-c3cc[nH]c(=O)c3)s2)CCCC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is ZSNNSWWLAYHIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N6O5S/c50-36-24-29(14-17-44-36)35-25-45-42(55-35)46-41(53)43(15-6-7-16-43)47-39(51)30-12-13-33-34(23-30)49-26-31(40(52)48-18-20-54-21-19-48)22-28-10-4-5-11-32(28)38(49)37(33)27-8-2-1-3-9-27/h4-5,10-14,17,22-25,27H,1-3,6-9,15-16,18-21,26H2,(H,44,50)(H,47,51)(H,45,46,53).
What are the key properties of 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 756.93 g/mol, XLogP of 7.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-[1-[[5-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 58677072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).