(2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide

C29H33N5O5 — CID 90645652

IUPAC(2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide
SMILESCn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)[C@@H]2CCCO2)c1=O
InChIInChI=1S/C29H33N5O5/c1-29(2)13-17-12-22-28(38)34(9-8-33(22)23(17)14-29)25-20(16-35)19(6-7-30-25)18-11-21(27(37)32(3)15-18)31-26(36)24-5-4-10-39-24/h6-7,11-12,15,24,35H,4-5,8-10,13-14,16H2,1-3H3,(H,31,36)/t24-/m0/s1
InChIKeyMGNOAIMBMHVFHF-DEOSSOPVSA-N
MW531.61 g/mol
LogP2.64
Rot. Bonds5

About (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide

(2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide (PubChem CID 90645652) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide
PubChem CID90645652
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name(2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide
SMILESCn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)[C@@H]2CCCO2)c1=O
InChIInChI=1S/C29H33N5O5/c1-29(2)13-17-12-22-28(38)34(9-8-33(22)23(17)14-29)25-20(16-35)19(6-7-30-25)18-11-21(27(37)32(3)15-18)31-26(36)24-5-4-10-39-24/h6-7,11-12,15,24,35H,4-5,8-10,13-14,16H2,1-3H3,(H,31,36)/t24-/m0/s1
InChIKeyMGNOAIMBMHVFHF-DEOSSOPVSA-N
XLogP2.64
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide (CID 90645652) is (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide is Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)[C@@H]2CCCO2)c1=O.
What is the InChIKey of (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide?
The InChIKey is MGNOAIMBMHVFHF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-29(2)13-17-12-22-28(38)34(9-8-33(22)23(17)14-29)25-20(16-35)19(6-7-30-25)18-11-21(27(37)32(3)15-18)31-26(36)24-5-4-10-39-24/h6-7,11-12,15,24,35H,4-5,8-10,13-14,16H2,1-3H3,(H,31,36)/t24-/m0/s1.
What are the key properties of (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide?
(2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]oxolane-2-carboxamide is sourced from PubChem (CID 90645652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).