3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine

C45H46N6 — CID 130329999

IUPAC3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine
SMILESCC(C)c1ccc(N2c3nc4ccccc4nc3N3c4ccc(C(C)C)cc4C(C4(C)c5ccccc5NC(Nc5ccccc5)C4C)C23)cc1
InChIInChI=1S/C45H46N6/c1-27(2)30-20-23-33(24-21-30)50-42-43(49-38-19-13-12-18-37(38)48-42)51-39-25-22-31(28(3)4)26-34(39)40(44(50)51)45(6)29(5)41(46-32-14-8-7-9-15-32)47-36-17-11-10-16-35(36)45/h7-29,40-41,44,46-47H,1-6H3
InChIKeyDXOIQEKMLIBHBM-UHFFFAOYSA-N
MW670.91 g/mol
LogP11.05
Rot. Bonds6

About 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine

3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine (PubChem CID 130329999) has the molecular formula C45H46N6 and a molecular weight of 670.91 g/mol. Its IUPAC name is 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine.

Molecular Properties

Compound Name3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine
PubChem CID130329999
Molecular FormulaC45H46N6
Molecular Weight670.91 g/mol
Exact Mass670.38
IUPAC Name3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine
SMILESCC(C)c1ccc(N2c3nc4ccccc4nc3N3c4ccc(C(C)C)cc4C(C4(C)c5ccccc5NC(Nc5ccccc5)C4C)C23)cc1
InChIInChI=1S/C45H46N6/c1-27(2)30-20-23-33(24-21-30)50-42-43(49-38-19-13-12-18-37(38)48-42)51-39-25-22-31(28(3)4)26-34(39)40(44(50)51)45(6)29(5)41(46-32-14-8-7-9-15-32)47-36-17-11-10-16-35(36)45/h7-29,40-41,44,46-47H,1-6H3
InChIKeyDXOIQEKMLIBHBM-UHFFFAOYSA-N
XLogP11.05
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.91
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine?
The IUPAC name of 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine (CID 130329999) is 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine.
What is the SMILES notation for 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine?
The canonical SMILES for 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine is CC(C)c1ccc(N2c3nc4ccccc4nc3N3c4ccc(C(C)C)cc4C(C4(C)c5ccccc5NC(Nc5ccccc5)C4C)C23)cc1.
What is the InChIKey of 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine?
The InChIKey is DXOIQEKMLIBHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N6/c1-27(2)30-20-23-33(24-21-30)50-42-43(49-38-19-13-12-18-37(38)48-42)51-39-25-22-31(28(3)4)26-34(39)40(44(50)51)45(6)29(5)41(46-32-14-8-7-9-15-32)47-36-17-11-10-16-35(36)45/h7-29,40-41,44,46-47H,1-6H3.
What are the key properties of 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine?
3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine has a molecular weight of 670.91 g/mol, XLogP of 11.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-phenyl-4-[6-propan-2-yl-11-(4-propan-2-ylphenyl)-2,11,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3(8),4,6,12,14,16,18-octaen-9-yl]-2,3-dihydro-1H-quinolin-2-amine is sourced from PubChem (CID 130329999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).