N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide

C34H45N7O2 — CID 90997963

IUPACN,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide
SMILESCc1ccc(NC(=O)N(CCCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4c2CCN(C(=O)N(C)C)C4)C3)c2ccccc2)cc1
InChIInChI=1S/C34H45N7O2/c1-24-11-13-26(14-12-24)36-33(42)40(27-9-6-5-7-10-27)19-8-18-39-28-15-16-29(39)22-30(21-28)41-25(2)35-31-23-38(20-17-32(31)41)34(43)37(3)4/h5-7,9-14,28-30H,8,15-23H2,1-4H3,(H,36,42)/t28-,29+,30?
InChIKeyIESVFFKSQFVRCE-BWMKXQIXSA-N
MW583.78 g/mol
LogP5.84
Rot. Bonds7

About N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide

N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide (PubChem CID 90997963) has the molecular formula C34H45N7O2 and a molecular weight of 583.78 g/mol. Its IUPAC name is N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide
PubChem CID90997963
Molecular FormulaC34H45N7O2
Molecular Weight583.78 g/mol
Exact Mass583.36
IUPAC NameN,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide
SMILESCc1ccc(NC(=O)N(CCCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4c2CCN(C(=O)N(C)C)C4)C3)c2ccccc2)cc1
InChIInChI=1S/C34H45N7O2/c1-24-11-13-26(14-12-24)36-33(42)40(27-9-6-5-7-10-27)19-8-18-39-28-15-16-29(39)22-30(21-28)41-25(2)35-31-23-38(20-17-32(31)41)34(43)37(3)4/h5-7,9-14,28-30H,8,15-23H2,1-4H3,(H,36,42)/t28-,29+,30?
InChIKeyIESVFFKSQFVRCE-BWMKXQIXSA-N
XLogP5.84
TPSA76.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide?
The IUPAC name of N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide (CID 90997963) is N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide.
What is the SMILES notation for N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide?
The canonical SMILES for N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide is Cc1ccc(NC(=O)N(CCCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4c2CCN(C(=O)N(C)C)C4)C3)c2ccccc2)cc1.
What is the InChIKey of N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide?
The InChIKey is IESVFFKSQFVRCE-BWMKXQIXSA-N. The full InChI is InChI=1S/C34H45N7O2/c1-24-11-13-26(14-12-24)36-33(42)40(27-9-6-5-7-10-27)19-8-18-39-28-15-16-29(39)22-30(21-28)41-25(2)35-31-23-38(20-17-32(31)41)34(43)37(3)4/h5-7,9-14,28-30H,8,15-23H2,1-4H3,(H,36,42)/t28-,29+,30?.
What are the key properties of N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide?
N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide has a molecular weight of 583.78 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-1-[(1R,5S)-8-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide is sourced from PubChem (CID 90997963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).