N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C40H49N5O4 — CID 176525168

IUPACN-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN1CCC2(CC1)C(=C=O)N(C)c1cc(-c3cc(C(=O)NCC4=C(C)C=C(C)NC4=C=O)c(C)c(N(CC)C4CCOCC4)c3)ccc12
InChIInChI=1S/C40H49N5O4/c1-7-44-15-13-40(14-16-44)34-10-9-29(21-37(34)43(6)38(40)25-47)30-20-32(28(5)36(22-30)45(8-2)31-11-17-49-18-12-31)39(48)41-23-33-26(3)19-27(4)42-35(33)24-46/h9-10,19-22,31,42H,7-8,11-18,23H2,1-6H3,(H,41,48)
InChIKeyYXRPTQUFIYJGGX-UHFFFAOYSA-N
MW663.86 g/mol
LogP5.45
Rot. Bonds8

About N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 176525168) has the molecular formula C40H49N5O4 and a molecular weight of 663.86 g/mol. Its IUPAC name is N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
PubChem CID176525168
Molecular FormulaC40H49N5O4
Molecular Weight663.86 g/mol
Exact Mass663.38
IUPAC NameN-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN1CCC2(CC1)C(=C=O)N(C)c1cc(-c3cc(C(=O)NCC4=C(C)C=C(C)NC4=C=O)c(C)c(N(CC)C4CCOCC4)c3)ccc12
InChIInChI=1S/C40H49N5O4/c1-7-44-15-13-40(14-16-44)34-10-9-29(21-37(34)43(6)38(40)25-47)30-20-32(28(5)36(22-30)45(8-2)31-11-17-49-18-12-31)39(48)41-23-33-26(3)19-27(4)42-35(33)24-46/h9-10,19-22,31,42H,7-8,11-18,23H2,1-6H3,(H,41,48)
InChIKeyYXRPTQUFIYJGGX-UHFFFAOYSA-N
XLogP5.45
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The IUPAC name of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 176525168) is N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.
What is the SMILES notation for N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The canonical SMILES for N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN1CCC2(CC1)C(=C=O)N(C)c1cc(-c3cc(C(=O)NCC4=C(C)C=C(C)NC4=C=O)c(C)c(N(CC)C4CCOCC4)c3)ccc12.
What is the InChIKey of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The InChIKey is YXRPTQUFIYJGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O4/c1-7-44-15-13-40(14-16-44)34-10-9-29(21-37(34)43(6)38(40)25-47)30-20-32(28(5)36(22-30)45(8-2)31-11-17-49-18-12-31)39(48)41-23-33-26(3)19-27(4)42-35(33)24-46/h9-10,19-22,31,42H,7-8,11-18,23H2,1-6H3,(H,41,48).
What are the key properties of N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 663.86 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[1'-ethyl-1-methyl-2-(oxomethylidene)spiro[indole-3,4'-piperidine]-6-yl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 176525168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).