3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine

C47H67N3O4 — CID 145344396

IUPAC3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine
SMILESCC(C)C1=C2C3CCC4C(CCC5C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNCc2ccc3ccccc3n2)CC1=O.CN
InChIInChI=1S/C46H62N2O4.CH5N/c1-26(2)42-41(50)24-46(20-21-47-25-31-11-10-29-8-6-7-9-39(29)48-31)19-17-32-33-12-14-37-27(3)30(22-40(49)35-23-36(28(35)4)44(51)52)16-18-45(37,5)38(33)15-13-34(32)43(42)46;1-2/h6-11,26-28,30,32-38,47H,12-25H2,1-5H3,(H,51,52);2H2,1H3
InChIKeyIWWJCSPEUIJUPJ-UHFFFAOYSA-N
MW738.07 g/mol
LogP9.03
Rot. Bonds10

About 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine

3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine (PubChem CID 145344396) has the molecular formula C47H67N3O4 and a molecular weight of 738.07 g/mol. Its IUPAC name is 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine.

Molecular Properties

Compound Name3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine
PubChem CID145344396
Molecular FormulaC47H67N3O4
Molecular Weight738.07 g/mol
Exact Mass737.51
IUPAC Name3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine
SMILESCC(C)C1=C2C3CCC4C(CCC5C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNCc2ccc3ccccc3n2)CC1=O.CN
InChIInChI=1S/C46H62N2O4.CH5N/c1-26(2)42-41(50)24-46(20-21-47-25-31-11-10-29-8-6-7-9-39(29)48-31)19-17-32-33-12-14-37-27(3)30(22-40(49)35-23-36(28(35)4)44(51)52)16-18-45(37,5)38(33)15-13-34(32)43(42)46;1-2/h6-11,26-28,30,32-38,47H,12-25H2,1-5H3,(H,51,52);2H2,1H3
InChIKeyIWWJCSPEUIJUPJ-UHFFFAOYSA-N
XLogP9.03
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.07
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine?
The IUPAC name of 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine (CID 145344396) is 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine.
What is the SMILES notation for 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine?
The canonical SMILES for 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine is CC(C)C1=C2C3CCC4C(CCC5C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNCc2ccc3ccccc3n2)CC1=O.CN.
What is the InChIKey of 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine?
The InChIKey is IWWJCSPEUIJUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N2O4.CH5N/c1-26(2)42-41(50)24-46(20-21-47-25-31-11-10-29-8-6-7-9-39(29)48-31)19-17-32-33-12-14-37-27(3)30(22-40(49)35-23-36(28(35)4)44(51)52)16-18-45(37,5)38(33)15-13-34(32)43(42)46;1-2/h6-11,26-28,30,32-38,47H,12-25H2,1-5H3,(H,51,52);2H2,1H3.
What are the key properties of 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine?
3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine has a molecular weight of 738.07 g/mol, XLogP of 9.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[8,11a-dimethyl-2-oxo-1-propan-2-yl-3a-[2-(quinolin-2-ylmethylamino)ethyl]-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine is sourced from PubChem (CID 145344396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).