tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate

C40H48ClN7O4 — CID 171067513

IUPACtert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
SMILESCc1[nH]ncc1-c1cc(NCCCNC(=O)CCN(Cc2ccc(-c3ccccc3)c(Cl)c2)C(=O)OC(C)(C)C)c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C40H48ClN7O4/c1-27-32(24-44-46-27)30-22-35(33-25-45-48(36(33)23-30)38-13-8-9-20-51-38)42-17-10-18-43-37(49)16-19-47(39(50)52-40(2,3)4)26-28-14-15-31(34(41)21-28)29-11-6-5-7-12-29/h5-7,11-12,14-15,21-25,38,42H,8-10,13,16-20,26H2,1-4H3,(H,43,49)(H,44,46)
InChIKeyUYPYKSMBAIFUQW-UHFFFAOYSA-N
MW726.32 g/mol
LogP8.50
Rot. Bonds13

About tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate (PubChem CID 171067513) has the molecular formula C40H48ClN7O4 and a molecular weight of 726.32 g/mol. Its IUPAC name is tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
PubChem CID171067513
Molecular FormulaC40H48ClN7O4
Molecular Weight726.32 g/mol
Exact Mass725.35
IUPAC Nametert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
SMILESCc1[nH]ncc1-c1cc(NCCCNC(=O)CCN(Cc2ccc(-c3ccccc3)c(Cl)c2)C(=O)OC(C)(C)C)c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C40H48ClN7O4/c1-27-32(24-44-46-27)30-22-35(33-25-45-48(36(33)23-30)38-13-8-9-20-51-38)42-17-10-18-43-37(49)16-19-47(39(50)52-40(2,3)4)26-28-14-15-31(34(41)21-28)29-11-6-5-7-12-29/h5-7,11-12,14-15,21-25,38,42H,8-10,13,16-20,26H2,1-4H3,(H,43,49)(H,44,46)
InChIKeyUYPYKSMBAIFUQW-UHFFFAOYSA-N
XLogP8.50
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.32
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate (CID 171067513) is tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate is Cc1[nH]ncc1-c1cc(NCCCNC(=O)CCN(Cc2ccc(-c3ccccc3)c(Cl)c2)C(=O)OC(C)(C)C)c2cnn(C3CCCCO3)c2c1.
What is the InChIKey of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate?
The InChIKey is UYPYKSMBAIFUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN7O4/c1-27-32(24-44-46-27)30-22-35(33-25-45-48(36(33)23-30)38-13-8-9-20-51-38)42-17-10-18-43-37(49)16-19-47(39(50)52-40(2,3)4)26-28-14-15-31(34(41)21-28)29-11-6-5-7-12-29/h5-7,11-12,14-15,21-25,38,42H,8-10,13,16-20,26H2,1-4H3,(H,43,49)(H,44,46).
What are the key properties of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 726.32 g/mol, XLogP of 8.50, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 171067513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).