N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide

C24H27N7O2 — CID 166874837

IUPACN-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide
SMILESCc1cccnc1CNC(=O)c1cccc(NCC2NNC3c4ccncc4OCCN23)c1
InChIInChI=1S/C24H27N7O2/c1-16-4-3-8-26-20(16)13-28-24(32)17-5-2-6-18(12-17)27-15-22-29-30-23-19-7-9-25-14-21(19)33-11-10-31(22)23/h2-9,12,14,22-23,27,29-30H,10-11,13,15H2,1H3,(H,28,32)
InChIKeyVAFLIPUNKNGFCJ-UHFFFAOYSA-N
MW445.53 g/mol
LogP1.95
Rot. Bonds6

About N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide

N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide (PubChem CID 166874837) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide
PubChem CID166874837
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC NameN-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide
SMILESCc1cccnc1CNC(=O)c1cccc(NCC2NNC3c4ccncc4OCCN23)c1
InChIInChI=1S/C24H27N7O2/c1-16-4-3-8-26-20(16)13-28-24(32)17-5-2-6-18(12-17)27-15-22-29-30-23-19-7-9-25-14-21(19)33-11-10-31(22)23/h2-9,12,14,22-23,27,29-30H,10-11,13,15H2,1H3,(H,28,32)
InChIKeyVAFLIPUNKNGFCJ-UHFFFAOYSA-N
XLogP1.95
TPSA103.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide with MolForge

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Related Compounds

3-[(3-methyl-2-pyridinyl)methylcarbamoyl]benzoic acid
CID 63309087
N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide
CID 162366267
4-hydroxy-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 103956033
N-[(3-methyl-2-pyridinyl)methyl]-3-(piperidin-1-ylmethyl)-1H-indole-6-carboxamide
CID 25061925
3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 162366220
4-fluoro-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 55205389
2-(methylamino)-N-[(3-methyl-2-pyridinyl)methyl]pyridine-4-carboxamide
CID 55204056
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]pyridine-4-carboxamide
CID 66482597
4-amino-3,5-difluoro-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 63309173
5-(ethylamino)-N-[(3-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 104641317
(5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146113712
3-acetamido-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 110660302

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide?
The IUPAC name of N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide (CID 166874837) is N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide.
What is the SMILES notation for N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide?
The canonical SMILES for N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide is Cc1cccnc1CNC(=O)c1cccc(NCC2NNC3c4ccncc4OCCN23)c1.
What is the InChIKey of N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide?
The InChIKey is VAFLIPUNKNGFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-16-4-3-8-26-20(16)13-28-24(32)17-5-2-6-18(12-17)27-15-22-29-30-23-19-7-9-25-14-21(19)33-11-10-31(22)23/h2-9,12,14,22-23,27,29-30H,10-11,13,15H2,1H3,(H,28,32).
What are the key properties of N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide?
N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide has a molecular weight of 445.53 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide is sourced from PubChem (CID 166874837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).