(4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H31N5O — CID 56902545

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1ncc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)c1C1CC1
InChIInChI=1S/C19H31N5O/c1-22-19(14-3-4-14)16(11-21-22)13-23-10-7-17-15(12-23)5-6-18(25)24(17)9-2-8-20/h11,14-15,17H,2-10,12-13,20H2,1H3/t15-,17+/m0/s1
InChIKeyZRWMVZTVPGTGIR-DOTOQJQBSA-N
MW345.49 g/mol
LogP1.46
Rot. Bonds6

About (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56902545) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56902545
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1ncc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)c1C1CC1
InChIInChI=1S/C19H31N5O/c1-22-19(14-3-4-14)16(11-21-22)13-23-10-7-17-15(12-23)5-6-18(25)24(17)9-2-8-20/h11,14-15,17H,2-10,12-13,20H2,1H3/t15-,17+/m0/s1
InChIKeyZRWMVZTVPGTGIR-DOTOQJQBSA-N
XLogP1.46
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56902545) is (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cn1ncc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)c1C1CC1.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ZRWMVZTVPGTGIR-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H31N5O/c1-22-19(14-3-4-14)16(11-21-22)13-23-10-7-17-15(12-23)5-6-18(25)24(17)9-2-8-20/h11,14-15,17H,2-10,12-13,20H2,1H3/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 345.49 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56902545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).