1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide

C17H27N3O3S — CID 139474234

IUPAC1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide
SMILESCSCCCN1C(=O)CC[C@@H]2CN(C(=O)C3(C(N)=O)CC3)CC[C@@H]21
InChIInChI=1S/C17H27N3O3S/c1-24-10-2-8-20-13-5-9-19(11-12(13)3-4-14(20)21)16(23)17(6-7-17)15(18)22/h12-13H,2-11H2,1H3,(H2,18,22)/t12-,13+/m1/s1
InChIKeyABEZXBAYAQBCFU-OLZOCXBDSA-N
MW353.49 g/mol
LogP0.84
Rot. Bonds6

About 1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide

1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide (PubChem CID 139474234) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide
PubChem CID139474234
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide
SMILESCSCCCN1C(=O)CC[C@@H]2CN(C(=O)C3(C(N)=O)CC3)CC[C@@H]21
InChIInChI=1S/C17H27N3O3S/c1-24-10-2-8-20-13-5-9-19(11-12(13)3-4-14(20)21)16(23)17(6-7-17)15(18)22/h12-13H,2-11H2,1H3,(H2,18,22)/t12-,13+/m1/s1
InChIKeyABEZXBAYAQBCFU-OLZOCXBDSA-N
XLogP0.84
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide (CID 139474234) is 1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide is CSCCCN1C(=O)CC[C@@H]2CN(C(=O)C3(C(N)=O)CC3)CC[C@@H]21.
What is the InChIKey of 1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide?
The InChIKey is ABEZXBAYAQBCFU-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-24-10-2-8-20-13-5-9-19(11-12(13)3-4-14(20)21)16(23)17(6-7-17)15(18)22/h12-13H,2-11H2,1H3,(H2,18,22)/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide?
1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-1-(3-methylsulfanylpropyl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 139474234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).