5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide

C22H27ClN4O3 — CID 122555447

IUPAC5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2C3CNCC32CC2(O)CCOCC2)c2ncccc12
InChIInChI=1S/C22H27ClN4O3/c23-17-8-14(19-13(18(17)24)2-1-5-26-19)20(28)27-10-16-15-9-25-12-22(15,16)11-21(29)3-6-30-7-4-21/h1-2,5,8,15-16,25,29H,3-4,6-7,9-12,24H2,(H,27,28)
InChIKeyHWHYUZVJNFTPLN-UHFFFAOYSA-N
MW430.94 g/mol
LogP1.97
Rot. Bonds5

About 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide

5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide (PubChem CID 122555447) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide
PubChem CID122555447
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2C3CNCC32CC2(O)CCOCC2)c2ncccc12
InChIInChI=1S/C22H27ClN4O3/c23-17-8-14(19-13(18(17)24)2-1-5-26-19)20(28)27-10-16-15-9-25-12-22(15,16)11-21(29)3-6-30-7-4-21/h1-2,5,8,15-16,25,29H,3-4,6-7,9-12,24H2,(H,27,28)
InChIKeyHWHYUZVJNFTPLN-UHFFFAOYSA-N
XLogP1.97
TPSA109.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide (CID 122555447) is 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide is Nc1c(Cl)cc(C(=O)NCC2C3CNCC32CC2(O)CCOCC2)c2ncccc12.
What is the InChIKey of 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide?
The InChIKey is HWHYUZVJNFTPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c23-17-8-14(19-13(18(17)24)2-1-5-26-19)20(28)27-10-16-15-9-25-12-22(15,16)11-21(29)3-6-30-7-4-21/h1-2,5,8,15-16,25,29H,3-4,6-7,9-12,24H2,(H,27,28).
What are the key properties of 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide?
5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide has a molecular weight of 430.94 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 122555447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).