tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate

C37H47N5O4 — CID 157158869

IUPACtert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESCC1=CC(C)=C(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)C[C@H]4C)nc3)cc3c2c(C)cn3C(C)C)C(=O)C1
InChIInChI=1S/C37H47N5O4/c1-22(2)42-20-25(5)34-29(35(44)39-19-30-24(4)14-23(3)15-32(30)43)16-28(17-31(34)42)27-10-11-33(38-18-27)41-13-12-40(21-26(41)6)36(45)46-37(7,8)9/h10-11,14,16-18,20,22,26H,12-13,15,19,21H2,1-9H3,(H,39,44)/t26-/m1/s1
InChIKeyWQVSQKNXPMNJHY-AREMUKBSSA-N
MW625.81 g/mol
LogP7.00
Rot. Bonds6

About tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 157158869) has the molecular formula C37H47N5O4 and a molecular weight of 625.81 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID157158869
Molecular FormulaC37H47N5O4
Molecular Weight625.81 g/mol
Exact Mass625.36
IUPAC Nametert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESCC1=CC(C)=C(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)C[C@H]4C)nc3)cc3c2c(C)cn3C(C)C)C(=O)C1
InChIInChI=1S/C37H47N5O4/c1-22(2)42-20-25(5)34-29(35(44)39-19-30-24(4)14-23(3)15-32(30)43)16-28(17-31(34)42)27-10-11-33(38-18-27)41-13-12-40(21-26(41)6)36(45)46-37(7,8)9/h10-11,14,16-18,20,22,26H,12-13,15,19,21H2,1-9H3,(H,39,44)/t26-/m1/s1
InChIKeyWQVSQKNXPMNJHY-AREMUKBSSA-N
XLogP7.00
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 71269601
tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 130286703
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(6-pyrrolidin-1-yl-3-pyridinyl)indole-4-carboxamide
CID 54670447
6-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-[[(4Z,6Z)-4,6-dimethyl-3,8-dihydro-2H-1,3-oxazocin-7-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 129138393
1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide
CID 161313832
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1-propan-2-ylindole-4-carboxamide
CID 67468820
tert-butyl 4-[5-[1-propan-2-yl-4-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methylcarbamoyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 86274122
6-isocyano-3-methyl-N-[(4-methyl-6-oxo-2-propylcyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 162132594
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(2R)-1-methoxypropan-2-yl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide
CID 71274175
4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid
CID 54670078
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide
CID 162159327
tert-butyl 4-(5-amino-4-carbamoyl-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 175925127

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 157158869) is tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate is CC1=CC(C)=C(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)C[C@H]4C)nc3)cc3c2c(C)cn3C(C)C)C(=O)C1.
What is the InChIKey of tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is WQVSQKNXPMNJHY-AREMUKBSSA-N. The full InChI is InChI=1S/C37H47N5O4/c1-22(2)42-20-25(5)34-29(35(44)39-19-30-24(4)14-23(3)15-32(30)43)16-28(17-31(34)42)27-10-11-33(38-18-27)41-13-12-40(21-26(41)6)36(45)46-37(7,8)9/h10-11,14,16-18,20,22,26H,12-13,15,19,21H2,1-9H3,(H,39,44)/t26-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 625.81 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 157158869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).