N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide

C26H41N3O — CID 155445577

IUPACN-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESC[C@H]1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CCC[C@@H]2CNC(=O)c2ccnn2C)C1
InChIInChI=1S/C26H41N3O/c1-17-7-9-20-18(15-17)8-10-22-21(20)11-13-26(2)19(5-4-6-23(22)26)16-27-25(30)24-12-14-28-29(24)3/h12,14,17-23H,4-11,13,15-16H2,1-3H3,(H,27,30)/t17-,18?,19+,20-,21?,22+,23?,26+/m0/s1
InChIKeyAHJAKEQFXWAWGZ-CYTXEGKESA-N
MW411.63 g/mol
LogP5.44
Rot. Bonds3

About N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155445577) has the molecular formula C26H41N3O and a molecular weight of 411.63 g/mol. Its IUPAC name is N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID155445577
Molecular FormulaC26H41N3O
Molecular Weight411.63 g/mol
Exact Mass411.32
IUPAC NameN-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESC[C@H]1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CCC[C@@H]2CNC(=O)c2ccnn2C)C1
InChIInChI=1S/C26H41N3O/c1-17-7-9-20-18(15-17)8-10-22-21(20)11-13-26(2)19(5-4-6-23(22)26)16-27-25(30)24-12-14-28-29(24)3/h12,14,17-23H,4-11,13,15-16H2,1-3H3,(H,27,30)/t17-,18?,19+,20-,21?,22+,23?,26+/m0/s1
InChIKeyAHJAKEQFXWAWGZ-CYTXEGKESA-N
XLogP5.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 155445577) is N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide is C[C@H]1CC[C@H]2C(CC[C@@H]3C2CC[C@@]2(C)C3CCC[C@@H]2CNC(=O)c2ccnn2C)C1.
What is the InChIKey of N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is AHJAKEQFXWAWGZ-CYTXEGKESA-N. The full InChI is InChI=1S/C26H41N3O/c1-17-7-9-20-18(15-17)8-10-22-21(20)11-13-26(2)19(5-4-6-23(22)26)16-27-25(30)24-12-14-28-29(24)3/h12,14,17-23H,4-11,13,15-16H2,1-3H3,(H,27,30)/t17-,18?,19+,20-,21?,22+,23?,26+/m0/s1.
What are the key properties of N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 411.63 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155445577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).