5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide

C27H32N6O2 — CID 45167374

IUPAC5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCC4CCCN(C)C4)c3C3CC3)ncc1CC2
InChIInChI=1S/C27H32N6O2/c1-32-11-3-4-17(16-32)13-28-26(34)23-15-30-33(25(23)19-6-7-19)27-29-14-20-8-5-18-9-10-21(35-2)12-22(18)24(20)31-27/h9-10,12,14-15,17,19H,3-8,11,13,16H2,1-2H3,(H,28,34)
InChIKeyIHEBWKWZFYVGGW-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.39
Rot. Bonds6

About 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide

5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide (PubChem CID 45167374) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
PubChem CID45167374
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCC4CCCN(C)C4)c3C3CC3)ncc1CC2
InChIInChI=1S/C27H32N6O2/c1-32-11-3-4-17(16-32)13-28-26(34)23-15-30-33(25(23)19-6-7-19)27-29-14-20-8-5-18-9-10-21(35-2)12-22(18)24(20)31-27/h9-10,12,14-15,17,19H,3-8,11,13,16H2,1-2H3,(H,28,34)
InChIKeyIHEBWKWZFYVGGW-UHFFFAOYSA-N
XLogP3.39
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

[1-Benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 16298601
2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
CID 155531372
2-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
CID 155550541
2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
CID 155553393
2-[(3R)-3-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
CID 155557272
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(6-methoxynaphthalen-2-yl)methyl]pyrazole-4-carboxamide
CID 58081299
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(8-methyl-9-propyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl)amino]benzamide
CID 68059352
US8735386, III-101
CID 68059490
US8735386, III-80
CID 68059494
US8735386, III-106*
CID 68059783
US8735386, III-99
CID 68059786
US8735386, III-54
CID 68059788

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide (CID 45167374) is 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide is COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCC4CCCN(C)C4)c3C3CC3)ncc1CC2.
What is the InChIKey of 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is IHEBWKWZFYVGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-32-11-3-4-17(16-32)13-28-26(34)23-15-30-33(25(23)19-6-7-19)27-29-14-20-8-5-18-9-10-21(35-2)12-22(18)24(20)31-27/h9-10,12,14-15,17,19H,3-8,11,13,16H2,1-2H3,(H,28,34).
What are the key properties of 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide?
5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 45167374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).