N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide

C34H46N6O4S — CID 155922262

IUPACN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIInChI=1S/C34H46N6O4S/c1-6-9-34(10-11-34)45(43,44)40-21-23(3)31-27(32(41)36-20-28-22(2)16-24(4)37-33(28)42)17-26(18-29(31)40)25-7-8-30(35-19-25)39-14-12-38(5)13-15-39/h6-8,17-19,22-24,28H,1,9-16,20-21H2,2-5H3,(H,36,41)(H,37,42)
InChIKeyFDKNQXLETBBZII-UHFFFAOYSA-N
MW634.85 g/mol
LogP3.75
Rot. Bonds9

About N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide (PubChem CID 155922262) has the molecular formula C34H46N6O4S and a molecular weight of 634.85 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide
PubChem CID155922262
Molecular FormulaC34H46N6O4S
Molecular Weight634.85 g/mol
Exact Mass634.33
IUPAC NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIInChI=1S/C34H46N6O4S/c1-6-9-34(10-11-34)45(43,44)40-21-23(3)31-27(32(41)36-20-28-22(2)16-24(4)37-33(28)42)17-26(18-29(31)40)25-7-8-30(35-19-25)39-14-12-38(5)13-15-39/h6-8,17-19,22-24,28H,1,9-16,20-21H2,2-5H3,(H,36,41)(H,37,42)
InChIKeyFDKNQXLETBBZII-UHFFFAOYSA-N
XLogP3.75
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.85
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide (CID 155922262) is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide is C=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
The InChIKey is FDKNQXLETBBZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O4S/c1-6-9-34(10-11-34)45(43,44)40-21-23(3)31-27(32(41)36-20-28-22(2)16-24(4)37-33(28)42)17-26(18-29(31)40)25-7-8-30(35-19-25)39-14-12-38(5)13-15-39/h6-8,17-19,22-24,28H,1,9-16,20-21H2,2-5H3,(H,36,41)(H,37,42).
What are the key properties of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide has a molecular weight of 634.85 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 155922262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).