tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate

C30H34ClN5O4 — CID 11455814

IUPACtert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2nnc(N3CCC4(CC3)CC(O)C4)c3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C30H34ClN5O4/c1-29(2,3)40-28(38)36(18-20-6-8-25(39-4)24(31)14-20)27-23-13-19(17-32)5-7-22(23)26(33-34-27)35-11-9-30(10-12-35)15-21(37)16-30/h5-8,13-14,21,37H,9-12,15-16,18H2,1-4H3
InChIKeyAAIJFVFHGKZEHU-UHFFFAOYSA-N
MW564.09 g/mol
LogP5.85
Rot. Bonds5

About tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate

tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate (PubChem CID 11455814) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate
PubChem CID11455814
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC Nametert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2nnc(N3CCC4(CC3)CC(O)C4)c3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C30H34ClN5O4/c1-29(2,3)40-28(38)36(18-20-6-8-25(39-4)24(31)14-20)27-23-13-19(17-32)5-7-22(23)26(33-34-27)35-11-9-30(10-12-35)15-21(37)16-30/h5-8,13-14,21,37H,9-12,15-16,18H2,1-4H3
InChIKeyAAIJFVFHGKZEHU-UHFFFAOYSA-N
XLogP5.85
TPSA111.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride
CID 22744555
4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile
CID 10138764
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phthalazine-6-carbonitrile
CID 90873579
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
CID 10836947
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-oxo-1-pyridinyl)phthalazine-6-carbonitrile
CID 22004398
ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate
CID 152694766
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
CID 11799164
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid
CID 21183949
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one
CID 18342503
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate (CID 11455814) is tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)c2nnc(N3CCC4(CC3)CC(O)C4)c3ccc(C#N)cc23)cc1Cl.
What is the InChIKey of tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate?
The InChIKey is AAIJFVFHGKZEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-29(2,3)40-28(38)36(18-20-6-8-25(39-4)24(31)14-20)27-23-13-19(17-32)5-7-22(23)26(33-34-27)35-11-9-30(10-12-35)15-21(37)16-30/h5-8,13-14,21,37H,9-12,15-16,18H2,1-4H3.
What are the key properties of tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate?
tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate has a molecular weight of 564.09 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate is sourced from PubChem (CID 11455814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).