methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride

C24H29Cl2N5O3 — CID 169154639

IUPACmethyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride
SMILESCOC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(C3CCNCC3)nc12.Cl
InChIInChI=1S/C24H28ClN5O3.ClH/c1-13-11-16(14(2)27-18-5-6-19(25)28-21(18)24(32)33-4)20-17(12-13)23(31)30(3)22(29-20)15-7-9-26-10-8-15;/h5-6,11-12,14-15,26-27H,7-10H2,1-4H3;1H/t14-;/m1./s1
InChIKeyGYIMMYGCYILREU-PFEQFJNWSA-N
MW506.43 g/mol
LogP4.14
Rot. Bonds5

About methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride

methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride (PubChem CID 169154639) has the molecular formula C24H29Cl2N5O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride
PubChem CID169154639
Molecular FormulaC24H29Cl2N5O3
Molecular Weight506.43 g/mol
Exact Mass505.16
IUPAC Namemethyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride
SMILESCOC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(C3CCNCC3)nc12.Cl
InChIInChI=1S/C24H28ClN5O3.ClH/c1-13-11-16(14(2)27-18-5-6-19(25)28-21(18)24(32)33-4)20-17(12-13)23(31)30(3)22(29-20)15-7-9-26-10-8-15;/h5-6,11-12,14-15,26-27H,7-10H2,1-4H3;1H/t14-;/m1./s1
InChIKeyGYIMMYGCYILREU-PFEQFJNWSA-N
XLogP4.14
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride (CID 169154639) is methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride is COC(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(C3CCNCC3)nc12.Cl.
What is the InChIKey of methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride?
The InChIKey is GYIMMYGCYILREU-PFEQFJNWSA-N. The full InChI is InChI=1S/C24H28ClN5O3.ClH/c1-13-11-16(14(2)27-18-5-6-19(25)28-21(18)24(32)33-4)20-17(12-13)23(31)30(3)22(29-20)15-7-9-26-10-8-15;/h5-6,11-12,14-15,26-27H,7-10H2,1-4H3;1H/t14-;/m1./s1.
What are the key properties of methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride?
methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride has a molecular weight of 506.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-piperidin-4-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 169154639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).