N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C26H34N4O3 — CID 25165627

IUPACN-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C26H34N4O3/c1-25(2,3)28-23(32)21-18-9-5-4-8-17(18)12-15-30(21)24(33)20-11-7-6-10-19(20)22(31)29-26(16-27)13-14-26/h4-5,8-9,19-21H,6-7,10-15H2,1-3H3,(H,28,32)(H,29,31)/t19-,20-,21?/m1/s1
InChIKeyBDCBEWQUJVZYFX-OSBQEZSISA-N
MW450.58 g/mol
LogP3.01
Rot. Bonds4

About N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 25165627) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID25165627
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C26H34N4O3/c1-25(2,3)28-23(32)21-18-9-5-4-8-17(18)12-15-30(21)24(33)20-11-7-6-10-19(20)22(31)29-26(16-27)13-14-26/h4-5,8-9,19-21H,6-7,10-15H2,1-3H3,(H,28,32)(H,29,31)/t19-,20-,21?/m1/s1
InChIKeyBDCBEWQUJVZYFX-OSBQEZSISA-N
XLogP3.01
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 25165627) is N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(C)(C)NC(=O)C1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is BDCBEWQUJVZYFX-OSBQEZSISA-N. The full InChI is InChI=1S/C26H34N4O3/c1-25(2,3)28-23(32)21-18-9-5-4-8-17(18)12-15-30(21)24(33)20-11-7-6-10-19(20)22(31)29-26(16-27)13-14-26/h4-5,8-9,19-21H,6-7,10-15H2,1-3H3,(H,28,32)(H,29,31)/t19-,20-,21?/m1/s1.
What are the key properties of N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 25165627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).