(5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C32H35N11O2S — CID 154586783

IUPAC(5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C32H35N11O2S/c1-20-3-4-22(15-35-20)27(34)28-23(33)5-6-25(38-28)43-14-10-32(31(43)45)9-13-41(18-32)17-26(44)42-11-7-21(8-12-42)30-36-16-24(46-30)29-37-19-40(2)39-29/h3-7,15-16,19,34H,8-14,17-18,33H2,1-2H3/b34-27+/t32-/m0/s1
InChIKeyKRZABZMGRGROGY-FLFITWHASA-N
MW637.77 g/mol
LogP2.78
Rot. Bonds7

About (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154586783) has the molecular formula C32H35N11O2S and a molecular weight of 637.77 g/mol. Its IUPAC name is (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID154586783
Molecular FormulaC32H35N11O2S
Molecular Weight637.77 g/mol
Exact Mass637.27
IUPAC Name(5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(\c1ccc(C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
InChIInChI=1S/C32H35N11O2S/c1-20-3-4-22(15-35-20)27(34)28-23(33)5-6-25(38-28)43-14-10-32(31(43)45)9-13-41(18-32)17-26(44)42-11-7-21(8-12-42)30-36-16-24(46-30)29-37-19-40(2)39-29/h3-7,15-16,19,34H,8-14,17-18,33H2,1-2H3/b34-27+/t32-/m0/s1
InChIKeyKRZABZMGRGROGY-FLFITWHASA-N
XLogP2.78
TPSA163.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154586783) is (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(\c1ccc(C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N.
What is the InChIKey of (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is KRZABZMGRGROGY-FLFITWHASA-N. The full InChI is InChI=1S/C32H35N11O2S/c1-20-3-4-22(15-35-20)27(34)28-23(33)5-6-25(38-28)43-14-10-32(31(43)45)9-13-41(18-32)17-26(44)42-11-7-21(8-12-42)30-36-16-24(46-30)29-37-19-40(2)39-29/h3-7,15-16,19,34H,8-14,17-18,33H2,1-2H3/b34-27+/t32-/m0/s1.
What are the key properties of (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 637.77 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[5-amino-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154586783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).