(1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C48H57N3O2 — CID 175611889

IUPAC(1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCN(C(=O)C1CCCC2(C)c3cc(N)ccc3CCC12)C(=O)[C@@]1(C)CCC[C@]2(C)c3cc(N(Cc4ccccc4)Cc4ccccc4)ccc3CCC12
InChIInChI=1S/C48H57N3O2/c1-46-26-11-17-39(40(46)24-20-35-18-22-37(49)29-41(35)46)44(52)50(4)45(53)48(3)28-12-27-47(2)42-30-38(23-19-36(42)21-25-43(47)48)51(31-33-13-7-5-8-14-33)32-34-15-9-6-10-16-34/h5-10,13-16,18-19,22-23,29-30,39-40,43H,11-12,17,20-21,24-28,31-32,49H2,1-4H3/t39?,40?,43?,46?,47-,48+/m1/s1
InChIKeyISRCQRSLSYZNPV-GOYZUFKXSA-N
MW708.00 g/mol
LogP9.79
Rot. Bonds7

About (1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 175611889) has the molecular formula C48H57N3O2 and a molecular weight of 708.00 g/mol. Its IUPAC name is (1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID175611889
Molecular FormulaC48H57N3O2
Molecular Weight708.00 g/mol
Exact Mass707.45
IUPAC Name(1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCN(C(=O)C1CCCC2(C)c3cc(N)ccc3CCC12)C(=O)[C@@]1(C)CCC[C@]2(C)c3cc(N(Cc4ccccc4)Cc4ccccc4)ccc3CCC12
InChIInChI=1S/C48H57N3O2/c1-46-26-11-17-39(40(46)24-20-35-18-22-37(49)29-41(35)46)44(52)50(4)45(53)48(3)28-12-27-47(2)42-30-38(23-19-36(42)21-25-43(47)48)51(31-33-13-7-5-8-14-33)32-34-15-9-6-10-16-34/h5-10,13-16,18-19,22-23,29-30,39-40,43H,11-12,17,20-21,24-28,31-32,49H2,1-4H3/t39?,40?,43?,46?,47-,48+/m1/s1
InChIKeyISRCQRSLSYZNPV-GOYZUFKXSA-N
XLogP9.79
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.00
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 175611889) is (1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CN(C(=O)C1CCCC2(C)c3cc(N)ccc3CCC12)C(=O)[C@@]1(C)CCC[C@]2(C)c3cc(N(Cc4ccccc4)Cc4ccccc4)ccc3CCC12.
What is the InChIKey of (1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is ISRCQRSLSYZNPV-GOYZUFKXSA-N. The full InChI is InChI=1S/C48H57N3O2/c1-46-26-11-17-39(40(46)24-20-35-18-22-37(49)29-41(35)46)44(52)50(4)45(53)48(3)28-12-27-47(2)42-30-38(23-19-36(42)21-25-43(47)48)51(31-33-13-7-5-8-14-33)32-34-15-9-6-10-16-34/h5-10,13-16,18-19,22-23,29-30,39-40,43H,11-12,17,20-21,24-28,31-32,49H2,1-4H3/t39?,40?,43?,46?,47-,48+/m1/s1.
What are the key properties of (1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 708.00 g/mol, XLogP of 9.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 175611889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).