(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one

C30H39N9O3 — CID 174336446

IUPAC(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1c1cccc(N2c3nc(Nc4cnn(C5CCN(C)CC5)c4)ncc3[C@]3(C)COC(C)(C)C[C@H]23)n1
InChIInChI=1S/C30H39N9O3/c1-19-17-41-28(40)38(19)24-7-6-8-25(34-24)39-23-13-29(2,3)42-18-30(23,4)22-15-31-27(35-26(22)39)33-20-14-32-37(16-20)21-9-11-36(5)12-10-21/h6-8,14-16,19,21,23H,9-13,17-18H2,1-5H3,(H,31,33,35)/t19-,23-,30-/m0/s1
InChIKeyUMXJMLAGYWHVBM-XHVTZDQBSA-N
MW573.70 g/mol
LogP4.40
Rot. Bonds5

About (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one

(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 174336446) has the molecular formula C30H39N9O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID174336446
Molecular FormulaC30H39N9O3
Molecular Weight573.70 g/mol
Exact Mass573.32
IUPAC Name(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1COC(=O)N1c1cccc(N2c3nc(Nc4cnn(C5CCN(C)CC5)c4)ncc3[C@]3(C)COC(C)(C)C[C@H]23)n1
InChIInChI=1S/C30H39N9O3/c1-19-17-41-28(40)38(19)24-7-6-8-25(34-24)39-23-13-29(2,3)42-18-30(23,4)22-15-31-27(35-26(22)39)33-20-14-32-37(16-20)21-9-11-36(5)12-10-21/h6-8,14-16,19,21,23H,9-13,17-18H2,1-5H3,(H,31,33,35)/t19-,23-,30-/m0/s1
InChIKeyUMXJMLAGYWHVBM-XHVTZDQBSA-N
XLogP4.40
TPSA113.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (CID 174336446) is (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is C[C@H]1COC(=O)N1c1cccc(N2c3nc(Nc4cnn(C5CCN(C)CC5)c4)ncc3[C@]3(C)COC(C)(C)C[C@H]23)n1.
What is the InChIKey of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is UMXJMLAGYWHVBM-XHVTZDQBSA-N. The full InChI is InChI=1S/C30H39N9O3/c1-19-17-41-28(40)38(19)24-7-6-8-25(34-24)39-23-13-29(2,3)42-18-30(23,4)22-15-31-27(35-26(22)39)33-20-14-32-37(16-20)21-9-11-36(5)12-10-21/h6-8,14-16,19,21,23H,9-13,17-18H2,1-5H3,(H,31,33,35)/t19-,23-,30-/m0/s1.
What are the key properties of (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 573.70 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 174336446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).