6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide

C27H32Cl2N4O4 — CID 67275982

IUPAC6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NC2(CO)CC2)cn1
InChIInChI=1S/C27H32Cl2N4O4/c1-26(2,37-22-7-4-17(28)11-21(22)29)25(36)31-18-12-19-5-6-20(13-18)33(19)23-8-3-16(14-30-23)24(35)32-27(15-34)9-10-27/h3-4,7-8,11,14,18-20,34H,5-6,9-10,12-13,15H2,1-2H3,(H,31,36)(H,32,35)/t18?,19-,20+
InChIKeyVCIVDZLTMPBRSB-IHWFROFDSA-N
MW547.48 g/mol
LogP4.12
Rot. Bonds8

About 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide

6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide (PubChem CID 67275982) has the molecular formula C27H32Cl2N4O4 and a molecular weight of 547.48 g/mol. Its IUPAC name is 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
PubChem CID67275982
Molecular FormulaC27H32Cl2N4O4
Molecular Weight547.48 g/mol
Exact Mass546.18
IUPAC Name6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NC2(CO)CC2)cn1
InChIInChI=1S/C27H32Cl2N4O4/c1-26(2,37-22-7-4-17(28)11-21(22)29)25(36)31-18-12-19-5-6-20(13-18)33(19)23-8-3-16(14-30-23)24(35)32-27(15-34)9-10-27/h3-4,7-8,11,14,18-20,34H,5-6,9-10,12-13,15H2,1-2H3,(H,31,36)(H,32,35)/t18?,19-,20+
InChIKeyVCIVDZLTMPBRSB-IHWFROFDSA-N
XLogP4.12
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide (CID 67275982) is 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide is CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NC2(CO)CC2)cn1.
What is the InChIKey of 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide?
The InChIKey is VCIVDZLTMPBRSB-IHWFROFDSA-N. The full InChI is InChI=1S/C27H32Cl2N4O4/c1-26(2,37-22-7-4-17(28)11-21(22)29)25(36)31-18-12-19-5-6-20(13-18)33(19)23-8-3-16(14-30-23)24(35)32-27(15-34)9-10-27/h3-4,7-8,11,14,18-20,34H,5-6,9-10,12-13,15H2,1-2H3,(H,31,36)(H,32,35)/t18?,19-,20+.
What are the key properties of 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide?
6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide has a molecular weight of 547.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 67275982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).