tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate

C38H49N5O6 — CID 86717220

IUPACtert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@@H](Cc4cn(C)c5ccccc45)NC(=O)OC(C)(C)C)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C38H49N5O6/c1-38(2,3)49-37(46)39-30(21-25-23-41(4)31-14-10-9-11-27(25)31)36(45)42-19-17-26(18-20-42)43-35(44)29-13-8-7-12-28(29)34(40-43)24-15-16-32(47-5)33(22-24)48-6/h9-11,14-16,22-23,26,28-30H,7-8,12-13,17-21H2,1-6H3,(H,39,46)/t28-,29+,30+/m0/s1
InChIKeyAAFQRKFAWUQCHM-FRXPANAUSA-N
MW671.84 g/mol
LogP5.68
Rot. Bonds8

About tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 86717220) has the molecular formula C38H49N5O6 and a molecular weight of 671.84 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID86717220
Molecular FormulaC38H49N5O6
Molecular Weight671.84 g/mol
Exact Mass671.37
IUPAC Nametert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@@H](Cc4cn(C)c5ccccc45)NC(=O)OC(C)(C)C)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C38H49N5O6/c1-38(2,3)49-37(46)39-30(21-25-23-41(4)31-14-10-9-11-27(25)31)36(45)42-19-17-26(18-20-42)43-35(44)29-13-8-7-12-28(29)34(40-43)24-15-16-32(47-5)33(22-24)48-6/h9-11,14-16,22-23,26,28-30H,7-8,12-13,17-21H2,1-6H3,(H,39,46)/t28-,29+,30+/m0/s1
InChIKeyAAFQRKFAWUQCHM-FRXPANAUSA-N
XLogP5.68
TPSA114.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 86717175
tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 86717216
tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 86717204
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 71118512
[(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 71118671
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 71118537
[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(dimethylamino)-1-oxopropan-2-yl]carbamic acid
CID 71118748
(4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118660
(4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118433
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 71118366
(4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71117961
tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86717235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate (CID 86717220) is tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate is COc1ccc(C2=NN(C3CCN(C(=O)[C@@H](Cc4cn(C)c5ccccc45)NC(=O)OC(C)(C)C)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is AAFQRKFAWUQCHM-FRXPANAUSA-N. The full InChI is InChI=1S/C38H49N5O6/c1-38(2,3)49-37(46)39-30(21-25-23-41(4)31-14-10-9-11-27(25)31)36(45)42-19-17-26(18-20-42)43-35(44)29-13-8-7-12-28(29)34(40-43)24-15-16-32(47-5)33(22-24)48-6/h9-11,14-16,22-23,26,28-30H,7-8,12-13,17-21H2,1-6H3,(H,39,46)/t28-,29+,30+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 671.84 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86717220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).