(4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

C18H28ClN5O2 — CID 154894759

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCl.Cn1cc(/C=C/C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)cn1
InChIInChI=1S/C18H27N5O2.ClH/c1-21-12-14(11-20-21)3-5-17(24)22-10-7-16-15(13-22)4-6-18(25)23(16)9-2-8-19;/h3,5,11-12,15-16H,2,4,6-10,13,19H2,1H3;1H/b5-3+;/t15-,16+;/m0./s1
InChIKeyWQIGNLPKMIGMTH-KHGTVYEQSA-N
MW381.91 g/mol
LogP1.04
Rot. Bonds5

About (4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

(4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (PubChem CID 154894759) has the molecular formula C18H28ClN5O2 and a molecular weight of 381.91 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
PubChem CID154894759
Molecular FormulaC18H28ClN5O2
Molecular Weight381.91 g/mol
Exact Mass381.19
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCl.Cn1cc(/C=C/C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)cn1
InChIInChI=1S/C18H27N5O2.ClH/c1-21-12-14(11-20-21)3-5-17(24)22-10-7-16-15(13-22)4-6-18(25)23(16)9-2-8-19;/h3,5,11-12,15-16H,2,4,6-10,13,19H2,1H3;1H/b5-3+;/t15-,16+;/m0./s1
InChIKeyWQIGNLPKMIGMTH-KHGTVYEQSA-N
XLogP1.04
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (CID 154894759) is (4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is Cl.Cn1cc(/C=C/C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)cn1.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The InChIKey is WQIGNLPKMIGMTH-KHGTVYEQSA-N. The full InChI is InChI=1S/C18H27N5O2.ClH/c1-21-12-14(11-20-21)3-5-17(24)22-10-7-16-15(13-22)4-6-18(25)23(16)9-2-8-19;/h3,5,11-12,15-16H,2,4,6-10,13,19H2,1H3;1H/b5-3+;/t15-,16+;/m0./s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
(4aS,8aR)-1-(3-aminopropyl)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride has a molecular weight of 381.91 g/mol, XLogP of 1.04, 5 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-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is sourced from PubChem (CID 154894759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).