11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

C35H46N4O4 — CID 140635617

IUPAC11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1(C(=O)NCc2ccn[nH]2)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1
InChIInChI=1S/C35H46N4O4/c1-29(2)23-8-10-33(6)24(32(23,5)17-21(19-36)27(29)41)16-26(40)35(43)25-18-31(4,28(42)37-20-22-9-15-38-39-22)12-11-30(25,3)13-14-34(33,35)7/h9,15-17,23,25,43H,8,10-14,18,20H2,1-7H3,(H,37,42)(H,38,39)
InChIKeyHREQNEIEYNLUIJ-UHFFFAOYSA-N
MW586.78 g/mol
LogP5.36
Rot. Bonds3

About 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 140635617) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
PubChem CID140635617
Molecular FormulaC35H46N4O4
Molecular Weight586.78 g/mol
Exact Mass586.35
IUPAC Name11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1(C(=O)NCc2ccn[nH]2)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1
InChIInChI=1S/C35H46N4O4/c1-29(2)23-8-10-33(6)24(32(23,5)17-21(19-36)27(29)41)16-26(40)35(43)25-18-31(4,28(42)37-20-22-9-15-38-39-22)12-11-30(25,3)13-14-34(33,35)7/h9,15-17,23,25,43H,8,10-14,18,20H2,1-7H3,(H,37,42)(H,38,39)
InChIKeyHREQNEIEYNLUIJ-UHFFFAOYSA-N
XLogP5.36
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (CID 140635617) is 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is CC1(C(=O)NCc2ccn[nH]2)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1.
What is the InChIKey of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is HREQNEIEYNLUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-29(2)23-8-10-33(6)24(32(23,5)17-21(19-36)27(29)41)16-26(40)35(43)25-18-31(4,28(42)37-20-22-9-15-38-39-22)12-11-30(25,3)13-14-34(33,35)7/h9,15-17,23,25,43H,8,10-14,18,20H2,1-7H3,(H,37,42)(H,38,39).
What are the key properties of 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 586.78 g/mol, XLogP of 5.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 140635617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).