(3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate

C29H40N4O3 — CID 155518784

IUPAC(3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate
SMILESC[N+]1(C[C@@H](CC(=O)[O-])c2cccc(N3CCOCC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H40N4O3/c1-33(15-11-22(20-33)7-9-26-10-8-23-5-3-12-30-29(23)31-26)21-25(19-28(34)35)24-4-2-6-27(18-24)32-13-16-36-17-14-32/h2,4,6,8,10,18,22,25H,3,5,7,9,11-17,19-21H2,1H3,(H-,30,31,34,35)/t22-,25-,33?/m1/s1
InChIKeyWEYZFBLZVFBVAR-QOWBJJBESA-N
MW492.66 g/mol
LogP2.60
Rot. Bonds9

About (3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate

(3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate (PubChem CID 155518784) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is (3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate.

Molecular Properties

Compound Name(3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate
PubChem CID155518784
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name(3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate
SMILESC[N+]1(C[C@@H](CC(=O)[O-])c2cccc(N3CCOCC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H40N4O3/c1-33(15-11-22(20-33)7-9-26-10-8-23-5-3-12-30-29(23)31-26)21-25(19-28(34)35)24-4-2-6-27(18-24)32-13-16-36-17-14-32/h2,4,6,8,10,18,22,25H,3,5,7,9,11-17,19-21H2,1H3,(H-,30,31,34,35)/t22-,25-,33?/m1/s1
InChIKeyWEYZFBLZVFBVAR-QOWBJJBESA-N
XLogP2.60
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate?
The IUPAC name of (3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate (CID 155518784) is (3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate.
What is the SMILES notation for (3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate?
The canonical SMILES for (3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate is C[N+]1(C[C@@H](CC(=O)[O-])c2cccc(N3CCOCC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate?
The InChIKey is WEYZFBLZVFBVAR-QOWBJJBESA-N. The full InChI is InChI=1S/C29H40N4O3/c1-33(15-11-22(20-33)7-9-26-10-8-23-5-3-12-30-29(23)31-26)21-25(19-28(34)35)24-4-2-6-27(18-24)32-13-16-36-17-14-32/h2,4,6,8,10,18,22,25H,3,5,7,9,11-17,19-21H2,1H3,(H-,30,31,34,35)/t22-,25-,33?/m1/s1.
What are the key properties of (3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate?
(3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate has a molecular weight of 492.66 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate is sourced from PubChem (CID 155518784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).