4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile

C33H45N3O3 — CID 143880811

IUPAC4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile
SMILESCc1cc(CNCC23CCC(C)CC2C2C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)C5CCC4(C)C2CC3)no1
InChIInChI=1S/C33H45N3O3/c1-19-6-10-33(18-35-17-23-13-20(2)39-36-23)11-8-25-29(26(33)12-19)27(37)14-28-31(25,4)9-7-24-21(3)30(38)22(16-34)15-32(24,28)5/h13,15,19,21,24-26,28-29,35H,6-12,14,17-18H2,1-5H3
InChIKeyFDTUBKKRMBHSKH-UHFFFAOYSA-N
MW531.74 g/mol
LogP6.20
Rot. Bonds4

About 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile

4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile (PubChem CID 143880811) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile.

Molecular Properties

Compound Name4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile
PubChem CID143880811
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Name4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile
SMILESCc1cc(CNCC23CCC(C)CC2C2C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)C5CCC4(C)C2CC3)no1
InChIInChI=1S/C33H45N3O3/c1-19-6-10-33(18-35-17-23-13-20(2)39-36-23)11-8-25-29(26(33)12-19)27(37)14-28-31(25,4)9-7-24-21(3)30(38)22(16-34)15-32(24,28)5/h13,15,19,21,24-26,28-29,35H,6-12,14,17-18H2,1-5H3
InChIKeyFDTUBKKRMBHSKH-UHFFFAOYSA-N
XLogP6.20
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile?
The IUPAC name of 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile (CID 143880811) is 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile.
What is the SMILES notation for 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile?
The canonical SMILES for 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile is Cc1cc(CNCC23CCC(C)CC2C2C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)C5CCC4(C)C2CC3)no1.
What is the InChIKey of 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile?
The InChIKey is FDTUBKKRMBHSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-19-6-10-33(18-35-17-23-13-20(2)39-36-23)11-8-25-29(26(33)12-19)27(37)14-28-31(25,4)9-7-24-21(3)30(38)22(16-34)15-32(24,28)5/h13,15,19,21,24-26,28-29,35H,6-12,14,17-18H2,1-5H3.
What are the key properties of 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile?
4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile has a molecular weight of 531.74 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6a,11,14b-tetramethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3,13-dioxo-4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a-tetradecahydro-4H-picene-2-carbonitrile is sourced from PubChem (CID 143880811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).