(4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H32ClN5O — CID 70715361

IUPAC(4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCc1nc(Cl)c(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCNC)C2)[nH]1
InChIInChI=1S/C19H32ClN5O/c1-3-4-5-17-22-15(19(20)23-17)13-24-10-8-16-14(12-24)6-7-18(26)25(16)11-9-21-2/h14,16,21H,3-13H2,1-2H3,(H,22,23)/t14-,16+/m0/s1
InChIKeyGPUBEPXCRNOKST-GOEBONIOSA-N
MW381.95 g/mol
LogP2.44
Rot. Bonds8

About (4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70715361) has the molecular formula C19H32ClN5O and a molecular weight of 381.95 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70715361
Molecular FormulaC19H32ClN5O
Molecular Weight381.95 g/mol
Exact Mass381.23
IUPAC Name(4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCc1nc(Cl)c(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCNC)C2)[nH]1
InChIInChI=1S/C19H32ClN5O/c1-3-4-5-17-22-15(19(20)23-17)13-24-10-8-16-14(12-24)6-7-18(26)25(16)11-9-21-2/h14,16,21H,3-13H2,1-2H3,(H,22,23)/t14-,16+/m0/s1
InChIKeyGPUBEPXCRNOKST-GOEBONIOSA-N
XLogP2.44
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70715361) is (4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCc1nc(Cl)c(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCNC)C2)[nH]1.
What is the InChIKey of (4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GPUBEPXCRNOKST-GOEBONIOSA-N. The full InChI is InChI=1S/C19H32ClN5O/c1-3-4-5-17-22-15(19(20)23-17)13-24-10-8-16-14(12-24)6-7-18(26)25(16)11-9-21-2/h14,16,21H,3-13H2,1-2H3,(H,22,23)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 381.95 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70715361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).