8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one

C27H27ClN4O3 — CID 169269139

IUPAC8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2N2CCCOC2)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H27ClN4O3/c1-16-12-20(18(3)30-22-7-8-23(28)31-27(22)32-10-5-11-34-15-32)26-21(13-16)24(33)17(2)25(35-26)19-6-4-9-29-14-19/h4,6-9,12-14,18,30H,5,10-11,15H2,1-3H3/t18-/m1/s1
InChIKeyNVNLSAYSZLSVSC-GOSISDBHSA-N
MW490.99 g/mol
LogP5.88
Rot. Bonds5

About 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one

8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one (PubChem CID 169269139) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one.

Molecular Properties

Compound Name8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
PubChem CID169269139
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2N2CCCOC2)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H27ClN4O3/c1-16-12-20(18(3)30-22-7-8-23(28)31-27(22)32-10-5-11-34-15-32)26-21(13-16)24(33)17(2)25(35-26)19-6-4-9-29-14-19/h4,6-9,12-14,18,30H,5,10-11,15H2,1-3H3/t18-/m1/s1
InChIKeyNVNLSAYSZLSVSC-GOSISDBHSA-N
XLogP5.88
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 127024440
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[(2S,5S)-2-[[(5-chloro-2-pyridinyl)amino]methyl]-5-methylpiperidin-1-yl]-(2-ethoxy-3-fluorophenyl)methanone
CID 44463757
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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
The IUPAC name of 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one (CID 169269139) is 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one.
What is the SMILES notation for 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
The canonical SMILES for 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2N2CCCOC2)c2oc(-c3cccnc3)c(C)c(=O)c2c1.
What is the InChIKey of 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
The InChIKey is NVNLSAYSZLSVSC-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-16-12-20(18(3)30-22-7-8-23(28)31-27(22)32-10-5-11-34-15-32)26-21(13-16)24(33)17(2)25(35-26)19-6-4-9-29-14-19/h4,6-9,12-14,18,30H,5,10-11,15H2,1-3H3/t18-/m1/s1.
What are the key properties of 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one has a molecular weight of 490.99 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one is sourced from PubChem (CID 169269139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).