1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide

C45H39N5O4 — CID 121363028

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)cc1OCc1ccccc1
InChIInChI=1S/C45H39N5O4/c1-53-41-27-40(50-39-24-14-13-23-37(39)43(47-50)45(52)49(34-19-7-3-8-20-34)35-21-9-4-10-22-35)38(26-42(41)54-30-31-15-5-2-6-16-31)44(51)48-29-33-18-12-11-17-32(33)25-36(48)28-46/h2-24,26-27,36H,25,28-30,46H2,1H3/t36-/m0/s1
InChIKeyUUPDVCIRYXFVOA-BHVANESWSA-N
MW713.84 g/mol
LogP8.12
Rot. Bonds10

About 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 121363028) has the molecular formula C45H39N5O4 and a molecular weight of 713.84 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide
PubChem CID121363028
Molecular FormulaC45H39N5O4
Molecular Weight713.84 g/mol
Exact Mass713.30
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)cc1OCc1ccccc1
InChIInChI=1S/C45H39N5O4/c1-53-41-27-40(50-39-24-14-13-23-37(39)43(47-50)45(52)49(34-19-7-3-8-20-34)35-21-9-4-10-22-35)38(26-42(41)54-30-31-15-5-2-6-16-31)44(51)48-29-33-18-12-11-17-32(33)25-36(48)28-46/h2-24,26-27,36H,25,28-30,46H2,1H3/t36-/m0/s1
InChIKeyUUPDVCIRYXFVOA-BHVANESWSA-N
XLogP8.12
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide (CID 121363028) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide is COc1cc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)cc1OCc1ccccc1.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is UUPDVCIRYXFVOA-BHVANESWSA-N. The full InChI is InChI=1S/C45H39N5O4/c1-53-41-27-40(50-39-24-14-13-23-37(39)43(47-50)45(52)49(34-19-7-3-8-20-34)35-21-9-4-10-22-35)38(26-42(41)54-30-31-15-5-2-6-16-31)44(51)48-29-33-18-12-11-17-32(33)25-36(48)28-46/h2-24,26-27,36H,25,28-30,46H2,1H3/t36-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 713.84 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxy-4-phenylmethoxyphenyl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 121363028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).