(3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid

C78H87N15O12 — CID 157256849

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cn1.COc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cn1.COc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cn1
InChIInChI=1S/3C26H29N5O4/c3*1-35-23-9-6-19(15-28-23)21(14-24(32)33)31-12-11-30-16-17(13-22(30)26(31)34)4-7-20-8-5-18-3-2-10-27-25(18)29-20/h3*2-3,6,9-10,13,15-16,20-21H,4-5,7-8,11-12,14H2,1H3,(H,27,29)(H,32,33)/t3*20?,21-/m000/s1
InChIKeyAWZIRIVBKCOMBB-ZADOXWDRSA-N
MW1426.65 g/mol
LogP9.95
Rot. Bonds24

About (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid (PubChem CID 157256849) has the molecular formula C78H87N15O12 and a molecular weight of 1426.65 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid
PubChem CID157256849
Molecular FormulaC78H87N15O12
Molecular Weight1426.65 g/mol
Exact Mass1425.67
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cn1.COc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cn1.COc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cn1
InChIInChI=1S/3C26H29N5O4/c3*1-35-23-9-6-19(15-28-23)21(14-24(32)33)31-12-11-30-16-17(13-22(30)26(31)34)4-7-20-8-5-18-3-2-10-27-25(18)29-20/h3*2-3,6,9-10,13,15-16,20-21H,4-5,7-8,11-12,14H2,1H3,(H,27,29)(H,32,33)/t3*20?,21-/m000/s1
InChIKeyAWZIRIVBKCOMBB-ZADOXWDRSA-N
XLogP9.95
TPSA328.74 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001426.65
LogP ≤ 59.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid (CID 157256849) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cn1.COc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cn1.COc1ccc([C@H](CC(=O)O)N2CCn3cc(CCC4CCc5cccnc5N4)cc3C2=O)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid?
The InChIKey is AWZIRIVBKCOMBB-ZADOXWDRSA-N. The full InChI is InChI=1S/3C26H29N5O4/c3*1-35-23-9-6-19(15-28-23)21(14-24(32)33)31-12-11-30-16-17(13-22(30)26(31)34)4-7-20-8-5-18-3-2-10-27-25(18)29-20/h3*2-3,6,9-10,13,15-16,20-21H,4-5,7-8,11-12,14H2,1H3,(H,27,29)(H,32,33)/t3*20?,21-/m000/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid has a molecular weight of 1426.65 g/mol, XLogP of 9.95, 24 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[1-oxo-7-[2-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 157256849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).