(2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid

C31H40N4O4 — CID 149426355

IUPAC(2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
SMILESC[C@H]1OC[C@@H]2C[C@H](n3c(=O)c(N4CC[C@H]4C(=O)O)nc4ccccc43)C[C@H]1N2[C@@H]1C[C@H]2C[C@H]3C[C@@H](C1)C3(C)C2
InChIInChI=1S/C31H40N4O4/c1-17-27-14-22(13-23(16-39-17)34(27)21-10-18-9-19-11-20(12-21)31(19,2)15-18)35-25-6-4-3-5-24(25)32-28(29(35)36)33-8-7-26(33)30(37)38/h3-6,17-23,26-27H,7-16H2,1-2H3,(H,37,38)/t17-,18-,19+,20+,21-,22+,23+,26+,27-,31?/m1/s1
InChIKeyYUEHSNLMBYSOKT-MONFGIRESA-N
MW532.69 g/mol
LogP4.07
Rot. Bonds4

About (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid

(2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid (PubChem CID 149426355) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
PubChem CID149426355
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name(2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
SMILESC[C@H]1OC[C@@H]2C[C@H](n3c(=O)c(N4CC[C@H]4C(=O)O)nc4ccccc43)C[C@H]1N2[C@@H]1C[C@H]2C[C@H]3C[C@@H](C1)C3(C)C2
InChIInChI=1S/C31H40N4O4/c1-17-27-14-22(13-23(16-39-17)34(27)21-10-18-9-19-11-20(12-21)31(19,2)15-18)35-25-6-4-3-5-24(25)32-28(29(35)36)33-8-7-26(33)30(37)38/h3-6,17-23,26-27H,7-16H2,1-2H3,(H,37,38)/t17-,18-,19+,20+,21-,22+,23+,26+,27-,31?/m1/s1
InChIKeyYUEHSNLMBYSOKT-MONFGIRESA-N
XLogP4.07
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid (CID 149426355) is (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid is C[C@H]1OC[C@@H]2C[C@H](n3c(=O)c(N4CC[C@H]4C(=O)O)nc4ccccc43)C[C@H]1N2[C@@H]1C[C@H]2C[C@H]3C[C@@H](C1)C3(C)C2.
What is the InChIKey of (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The InChIKey is YUEHSNLMBYSOKT-MONFGIRESA-N. The full InChI is InChI=1S/C31H40N4O4/c1-17-27-14-22(13-23(16-39-17)34(27)21-10-18-9-19-11-20(12-21)31(19,2)15-18)35-25-6-4-3-5-24(25)32-28(29(35)36)33-8-7-26(33)30(37)38/h3-6,17-23,26-27H,7-16H2,1-2H3,(H,37,38)/t17-,18-,19+,20+,21-,22+,23+,26+,27-,31?/m1/s1.
What are the key properties of (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
(2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid has a molecular weight of 532.69 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid is sourced from PubChem (CID 149426355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).