3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide

C27H25N7O2 — CID 59785365

IUPAC3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)NCCc4c[nH]c5ccccc45)c(N)n3)nc1-2
InChIInChI=1S/C27H25N7O2/c1-36-19-8-9-21-16(12-19)6-7-18-14-31-27(32-24(18)21)34-15-22(25(28)33-34)26(35)29-11-10-17-13-30-23-5-3-2-4-20(17)23/h2-5,8-9,12-15,30H,6-7,10-11H2,1H3,(H2,28,33)(H,29,35)
InChIKeyYPWBQBDDIFSABL-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.47
Rot. Bonds6

About 3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide

3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide (PubChem CID 59785365) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide
PubChem CID59785365
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)NCCc4c[nH]c5ccccc45)c(N)n3)nc1-2
InChIInChI=1S/C27H25N7O2/c1-36-19-8-9-21-16(12-19)6-7-18-14-31-27(32-24(18)21)34-15-22(25(28)33-34)26(35)29-11-10-17-13-30-23-5-3-2-4-20(17)23/h2-5,8-9,12-15,30H,6-7,10-11H2,1H3,(H2,28,33)(H,29,35)
InChIKeyYPWBQBDDIFSABL-UHFFFAOYSA-N
XLogP3.47
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide (CID 59785365) is 3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide is COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)NCCc4c[nH]c5ccccc45)c(N)n3)nc1-2.
What is the InChIKey of 3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide?
The InChIKey is YPWBQBDDIFSABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-36-19-8-9-21-16(12-19)6-7-18-14-31-27(32-24(18)21)34-15-22(25(28)33-34)26(35)29-11-10-17-13-30-23-5-3-2-4-20(17)23/h2-5,8-9,12-15,30H,6-7,10-11H2,1H3,(H2,28,33)(H,29,35).
What are the key properties of 3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide?
3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(1H-indol-3-yl)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 59785365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).