N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide

C34H40N8O5 — CID 139381249

IUPACN-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide
SMILESCc1cc2c(n1CCN(C=O)c1nccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)n3)c1CO)CC(C)(C)C2
InChIInChI=1S/C34H40N8O5/c1-22-15-24-17-34(2,3)18-29(24)42(22)10-9-41(21-44)31-26(20-43)25(7-8-35-31)27-16-28(33(46)39(4)38-27)37-30-6-5-23(19-36-30)32(45)40-11-13-47-14-12-40/h5-8,15-16,19,21,43H,9-14,17-18,20H2,1-4H3,(H,36,37)
InChIKeyNFGXPZPDBPWKNL-UHFFFAOYSA-N
MW640.75 g/mol
LogP2.84
Rot. Bonds10

About N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide

N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide (PubChem CID 139381249) has the molecular formula C34H40N8O5 and a molecular weight of 640.75 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide
PubChem CID139381249
Molecular FormulaC34H40N8O5
Molecular Weight640.75 g/mol
Exact Mass640.31
IUPAC NameN-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide
SMILESCc1cc2c(n1CCN(C=O)c1nccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)n3)c1CO)CC(C)(C)C2
InChIInChI=1S/C34H40N8O5/c1-22-15-24-17-34(2,3)18-29(24)42(22)10-9-41(21-44)31-26(20-43)25(7-8-35-31)27-16-28(33(46)39(4)38-27)37-30-6-5-23(19-36-30)32(45)40-11-13-47-14-12-40/h5-8,15-16,19,21,43H,9-14,17-18,20H2,1-4H3,(H,36,37)
InChIKeyNFGXPZPDBPWKNL-UHFFFAOYSA-N
XLogP2.84
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide?
The IUPAC name of N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide (CID 139381249) is N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide.
What is the SMILES notation for N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide?
The canonical SMILES for N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide is Cc1cc2c(n1CCN(C=O)c1nccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)n3)c1CO)CC(C)(C)C2.
What is the InChIKey of N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide?
The InChIKey is NFGXPZPDBPWKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O5/c1-22-15-24-17-34(2,3)18-29(24)42(22)10-9-41(21-44)31-26(20-43)25(7-8-35-31)27-16-28(33(46)39(4)38-27)37-30-6-5-23(19-36-30)32(45)40-11-13-47-14-12-40/h5-8,15-16,19,21,43H,9-14,17-18,20H2,1-4H3,(H,36,37).
What are the key properties of N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide?
N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide has a molecular weight of 640.75 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide is sourced from PubChem (CID 139381249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).