1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one

C27H32N6O — CID 159090332

IUPAC1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one
SMILESC[C@@H](c1ccc2nnc(-c3ccc4ccc(CC(=O)C(C)(C)C)cc4n3)n2c1)N1CC[C@H](N)C1
InChIInChI=1S/C27H32N6O/c1-17(32-12-11-21(28)16-32)20-8-10-25-30-31-26(33(25)15-20)22-9-7-19-6-5-18(13-23(19)29-22)14-24(34)27(2,3)4/h5-10,13,15,17,21H,11-12,14,16,28H2,1-4H3/t17-,21-/m0/s1
InChIKeyKBZFMDCVRYFPPO-UWJYYQICSA-N
MW456.59 g/mol
LogP4.20
Rot. Bonds5

About 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one

1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one (PubChem CID 159090332) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one
PubChem CID159090332
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one
SMILESC[C@@H](c1ccc2nnc(-c3ccc4ccc(CC(=O)C(C)(C)C)cc4n3)n2c1)N1CC[C@H](N)C1
InChIInChI=1S/C27H32N6O/c1-17(32-12-11-21(28)16-32)20-8-10-25-30-31-26(33(25)15-20)22-9-7-19-6-5-18(13-23(19)29-22)14-24(34)27(2,3)4/h5-10,13,15,17,21H,11-12,14,16,28H2,1-4H3/t17-,21-/m0/s1
InChIKeyKBZFMDCVRYFPPO-UWJYYQICSA-N
XLogP4.20
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one (CID 159090332) is 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one is C[C@@H](c1ccc2nnc(-c3ccc4ccc(CC(=O)C(C)(C)C)cc4n3)n2c1)N1CC[C@H](N)C1.
What is the InChIKey of 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one?
The InChIKey is KBZFMDCVRYFPPO-UWJYYQICSA-N. The full InChI is InChI=1S/C27H32N6O/c1-17(32-12-11-21(28)16-32)20-8-10-25-30-31-26(33(25)15-20)22-9-7-19-6-5-18(13-23(19)29-22)14-24(34)27(2,3)4/h5-10,13,15,17,21H,11-12,14,16,28H2,1-4H3/t17-,21-/m0/s1.
What are the key properties of 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one?
1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one has a molecular weight of 456.59 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(1S)-1-[(3S)-3-aminopyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-7-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 159090332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).