N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide

C27H33N5O2 — CID 165116153

IUPACN-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide
SMILESCOc1cc(-c2cn(C)nc2C)cc([C@@H](C)NC(=O)c2cc(N3CC4[C@@H]3CN4C)ccc2C)c1
InChIInChI=1S/C27H33N5O2/c1-16-7-8-21(32-15-25-26(32)14-30(25)4)12-23(16)27(33)28-17(2)19-9-20(11-22(10-19)34-6)24-13-31(5)29-18(24)3/h7-13,17,25-26H,14-15H2,1-6H3,(H,28,33)/t17-,25?,26+/m1/s1
InChIKeyOCTVBSRWRAVMMK-WFVAOBRGSA-N
MW459.59 g/mol
LogP3.71
Rot. Bonds6

About N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide

N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide (PubChem CID 165116153) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide
PubChem CID165116153
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide
SMILESCOc1cc(-c2cn(C)nc2C)cc([C@@H](C)NC(=O)c2cc(N3CC4[C@@H]3CN4C)ccc2C)c1
InChIInChI=1S/C27H33N5O2/c1-16-7-8-21(32-15-25-26(32)14-30(25)4)12-23(16)27(33)28-17(2)19-9-20(11-22(10-19)34-6)24-13-31(5)29-18(24)3/h7-13,17,25-26H,14-15H2,1-6H3,(H,28,33)/t17-,25?,26+/m1/s1
InChIKeyOCTVBSRWRAVMMK-WFVAOBRGSA-N
XLogP3.71
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide?
The IUPAC name of N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide (CID 165116153) is N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide?
The canonical SMILES for N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide is COc1cc(-c2cn(C)nc2C)cc([C@@H](C)NC(=O)c2cc(N3CC4[C@@H]3CN4C)ccc2C)c1.
What is the InChIKey of N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide?
The InChIKey is OCTVBSRWRAVMMK-WFVAOBRGSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-16-7-8-21(32-15-25-26(32)14-30(25)4)12-23(16)27(33)28-17(2)19-9-20(11-22(10-19)34-6)24-13-31(5)29-18(24)3/h7-13,17,25-26H,14-15H2,1-6H3,(H,28,33)/t17-,25?,26+/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide?
N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-[(1S)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]benzamide is sourced from PubChem (CID 165116153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).