(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one

C44H50ClN9O4 — CID 69215013

IUPAC(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one
SMILESCC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(c3cc4cccnc4[nH]c3=O)CC2)C1=O.O=c1[nH]c2ncccc2cc1C1CCNCC1
InChIInChI=1S/C31H35ClN6O3.C13H15N3O/c1-31(2,3)17-38-16-24-20(13-25(32)27-23(24)15-34-36-27)11-21(30(38)41)14-26(39)37-9-6-18(7-10-37)22-12-19-5-4-8-33-28(19)35-29(22)40;17-13-11(9-3-6-14-7-4-9)8-10-2-1-5-15-12(10)16-13/h4-5,8,12-13,15,18,21H,6-7,9-11,14,16-17H2,1-3H3,(H,34,36)(H,33,35,40);1-2,5,8-9,14H,3-4,6-7H2,(H,15,16,17)/t21-;/m0./s1
InChIKeyVAAURJBWHKLTKE-BOXHHOBZSA-N
MW804.40 g/mol
LogP6.19
Rot. Bonds5

About (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one

(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one (PubChem CID 69215013) has the molecular formula C44H50ClN9O4 and a molecular weight of 804.40 g/mol. Its IUPAC name is (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one
PubChem CID69215013
Molecular FormulaC44H50ClN9O4
Molecular Weight804.40 g/mol
Exact Mass803.37
IUPAC Name(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one
SMILESCC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(c3cc4cccnc4[nH]c3=O)CC2)C1=O.O=c1[nH]c2ncccc2cc1C1CCNCC1
InChIInChI=1S/C31H35ClN6O3.C13H15N3O/c1-31(2,3)17-38-16-24-20(13-25(32)27-23(24)15-34-36-27)11-21(30(38)41)14-26(39)37-9-6-18(7-10-37)22-12-19-5-4-8-33-28(19)35-29(22)40;17-13-11(9-3-6-14-7-4-9)8-10-2-1-5-15-12(10)16-13/h4-5,8,12-13,15,18,21H,6-7,9-11,14,16-17H2,1-3H3,(H,34,36)(H,33,35,40);1-2,5,8-9,14H,3-4,6-7H2,(H,15,16,17)/t21-;/m0./s1
InChIKeyVAAURJBWHKLTKE-BOXHHOBZSA-N
XLogP6.19
TPSA172.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.40
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one?
The IUPAC name of (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one (CID 69215013) is (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one?
The canonical SMILES for (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one is CC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(c3cc4cccnc4[nH]c3=O)CC2)C1=O.O=c1[nH]c2ncccc2cc1C1CCNCC1.
What is the InChIKey of (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one?
The InChIKey is VAAURJBWHKLTKE-BOXHHOBZSA-N. The full InChI is InChI=1S/C31H35ClN6O3.C13H15N3O/c1-31(2,3)17-38-16-24-20(13-25(32)27-23(24)15-34-36-27)11-21(30(38)41)14-26(39)37-9-6-18(7-10-37)22-12-19-5-4-8-33-28(19)35-29(22)40;17-13-11(9-3-6-14-7-4-9)8-10-2-1-5-15-12(10)16-13/h4-5,8,12-13,15,18,21H,6-7,9-11,14,16-17H2,1-3H3,(H,34,36)(H,33,35,40);1-2,5,8-9,14H,3-4,6-7H2,(H,15,16,17)/t21-;/m0./s1.
What are the key properties of (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one?
(7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one has a molecular weight of 804.40 g/mol, XLogP of 6.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-chloro-9-(2,2-dimethylpropyl)-7-[2-oxo-2-[4-(2-oxo-1H-1,8-naphthyridin-3-yl)piperidin-1-yl]ethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one;3-piperidin-4-yl-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 69215013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).