N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide

C33H36N6O3 — CID 146274580

IUPACN-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
SMILESCN1CCN(CC(=O)N(C)c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CC7(COC7)C6)cc5)c4c3)cc2)CC1
InChIInChI=1S/C33H36N6O3/c1-36-11-13-38(14-12-36)18-30(40)37(2)27-9-7-23(8-10-27)26-15-28-29(17-35-31(28)34-16-26)24-3-5-25(6-4-24)32(41)39-19-33(20-39)21-42-22-33/h3-10,15-17H,11-14,18-22H2,1-2H3,(H,34,35)
InChIKeyIYJBRPGZYMDNHT-UHFFFAOYSA-N
MW564.69 g/mol
LogP3.58
Rot. Bonds6

About N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide

N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide (PubChem CID 146274580) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
PubChem CID146274580
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC NameN-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
SMILESCN1CCN(CC(=O)N(C)c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CC7(COC7)C6)cc5)c4c3)cc2)CC1
InChIInChI=1S/C33H36N6O3/c1-36-11-13-38(14-12-36)18-30(40)37(2)27-9-7-23(8-10-27)26-15-28-29(17-35-31(28)34-16-26)24-3-5-25(6-4-24)32(41)39-19-33(20-39)21-42-22-33/h3-10,15-17H,11-14,18-22H2,1-2H3,(H,34,35)
InChIKeyIYJBRPGZYMDNHT-UHFFFAOYSA-N
XLogP3.58
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The IUPAC name of N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide (CID 146274580) is N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The canonical SMILES for N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide is CN1CCN(CC(=O)N(C)c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CC7(COC7)C6)cc5)c4c3)cc2)CC1.
What is the InChIKey of N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The InChIKey is IYJBRPGZYMDNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-36-11-13-38(14-12-36)18-30(40)37(2)27-9-7-23(8-10-27)26-15-28-29(17-35-31(28)34-16-26)24-3-5-25(6-4-24)32(41)39-19-33(20-39)21-42-22-33/h3-10,15-17H,11-14,18-22H2,1-2H3,(H,34,35).
What are the key properties of N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide has a molecular weight of 564.69 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide is sourced from PubChem (CID 146274580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).