(4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C21H29N3O2 — CID 56897376

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc4c(c3)CCC4)CC[C@H]21
InChIInChI=1S/C21H29N3O2/c22-10-2-11-24-19-9-12-23(14-18(19)7-8-20(24)25)21(26)17-6-5-15-3-1-4-16(15)13-17/h5-6,13,18-19H,1-4,7-12,14,22H2/t18-,19+/m0/s1
InChIKeyOFLLPWVWFUCSPI-RBUKOAKNSA-N
MW355.48 g/mol
LogP1.98
Rot. Bonds4

About (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56897376) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56897376
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc4c(c3)CCC4)CC[C@H]21
InChIInChI=1S/C21H29N3O2/c22-10-2-11-24-19-9-12-23(14-18(19)7-8-20(24)25)21(26)17-6-5-15-3-1-4-16(15)13-17/h5-6,13,18-19H,1-4,7-12,14,22H2/t18-,19+/m0/s1
InChIKeyOFLLPWVWFUCSPI-RBUKOAKNSA-N
XLogP1.98
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

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CID 25143886
2-(Pyrrolidine-3-carbonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24771959
2-(Azetidine-3-carbonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
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(11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11171955
(R)-8 trifluoromethyl-1,2,3,4,11,11a-hexahydro-pyrazino[1,2-b]isoquinolin-6-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56897376) is (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-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-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc4c(c3)CCC4)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is OFLLPWVWFUCSPI-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H29N3O2/c22-10-2-11-24-19-9-12-23(14-18(19)7-8-20(24)25)21(26)17-6-5-15-3-1-4-16(15)13-17/h5-6,13,18-19H,1-4,7-12,14,22H2/t18-,19+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 355.48 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56897376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).