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

C32H39N9O3S — CID 154968067

IUPAC(5S)-2-[5-amino-6-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(/c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N)C1CCOCC1
InChIInChI=1S/C32H39N9O3S/c1-38-20-35-30(37-38)25-4-3-24(45-25)21-6-12-40(13-7-21)27(42)18-39-14-10-32(19-39)11-15-41(31(32)43)26-5-2-23(33)29(36-26)28(34)22-8-16-44-17-9-22/h2-6,20,22,34H,7-19,33H2,1H3/b34-28+/t32-/m0/s1
InChIKeyPJDNPVOWTKWIHO-VRZFZEAUSA-N
MW629.79 g/mol
LogP3.06
Rot. Bonds7

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

(5S)-2-[5-amino-6-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154968067) has the molecular formula C32H39N9O3S and a molecular weight of 629.79 g/mol. Its IUPAC name is (5S)-2-[5-amino-6-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-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-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID154968067
Molecular FormulaC32H39N9O3S
Molecular Weight629.79 g/mol
Exact Mass629.29
IUPAC Name(5S)-2-[5-amino-6-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILES[H]/N=C(/c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N)C1CCOCC1
InChIInChI=1S/C32H39N9O3S/c1-38-20-35-30(37-38)25-4-3-24(45-25)21-6-12-40(13-7-21)27(42)18-39-14-10-32(19-39)11-15-41(31(32)43)26-5-2-23(33)29(36-26)28(34)22-8-16-44-17-9-22/h2-6,20,22,34H,7-19,33H2,1H3/b34-28+/t32-/m0/s1
InChIKeyPJDNPVOWTKWIHO-VRZFZEAUSA-N
XLogP3.06
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5S)-2-[5-amino-6-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-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-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-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-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154968067) is (5S)-2-[5-amino-6-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-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-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-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-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(/c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N)C1CCOCC1.
What is the InChIKey of (5S)-2-[5-amino-6-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is PJDNPVOWTKWIHO-VRZFZEAUSA-N. The full InChI is InChI=1S/C32H39N9O3S/c1-38-20-35-30(37-38)25-4-3-24(45-25)21-6-12-40(13-7-21)27(42)18-39-14-10-32(19-39)11-15-41(31(32)43)26-5-2-23(33)29(36-26)28(34)22-8-16-44-17-9-22/h2-6,20,22,34H,7-19,33H2,1H3/b34-28+/t32-/m0/s1.
What are the key properties of (5S)-2-[5-amino-6-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[5-amino-6-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 629.79 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[5-amino-6-(oxane-4-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154968067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).