ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen

C28H41N5O4 — CID 158433189

IUPACethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen
SMILESCCOC(=O)CC(C)N(C)C1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)nc3)cc2)C1.[H][H]
InChIInChI=1S/C28H39N5O4.H2/c1-4-36-27(34)17-20(2)32(3)24-15-16-33(19-24)23-12-9-21(10-13-23)30-28(35)31-22-11-14-26(29-18-22)37-25-7-5-6-8-25;/h9-14,18,20,24-25H,4-8,15-17,19H2,1-3H3,(H2,30,31,35);1H
InChIKeyHBXFYFWSOFJXEF-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.15
Rot. Bonds10

About ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen

ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen (PubChem CID 158433189) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen
PubChem CID158433189
Molecular FormulaC28H41N5O4
Molecular Weight511.67 g/mol
Exact Mass511.32
IUPAC Nameethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen
SMILESCCOC(=O)CC(C)N(C)C1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)nc3)cc2)C1.[H][H]
InChIInChI=1S/C28H39N5O4.H2/c1-4-36-27(34)17-20(2)32(3)24-15-16-33(19-24)23-12-9-21(10-13-23)30-28(35)31-22-11-14-26(29-18-22)37-25-7-5-6-8-25;/h9-14,18,20,24-25H,4-8,15-17,19H2,1-3H3,(H2,30,31,35);1H
InChIKeyHBXFYFWSOFJXEF-UHFFFAOYSA-N
XLogP5.15
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen with MolForge

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Related Compounds

1-[4-[3-[(2-cyanophenyl)methyl-methylamino]pyrrolidin-1-yl]phenyl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
CID 58866952
N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide
CID 21105557
(4S)-N-(6-cyclopentyloxy-3-pyridinyl)-4-(dimethylamino)azepane-1-carboxamide
CID 125138699
1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
CID 67147888
6-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridine-3-carboxamide
CID 21105532
2-phenyl-N-[6-[1-[6-[(2-phenylacetyl)amino]-3-pyridinyl]piperidin-4-yl]oxy-3-pyridinyl]acetamide
CID 121256369
ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate
CID 108865631
1-(6-cyclopentyloxy-3-pyridinyl)-3-(1,1-dioxothian-4-yl)urea
CID 136534294
CID 87756459
CID 87756459
[4-[3-[methyl-(2-piperidin-1-ylacetyl)amino]pyrrolidin-1-yl]phenyl]carbamic acid
CID 91302941
1-(6-cyclopentyloxy-3-pyridinyl)piperazine
CID 68513271
N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 142931734

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen?
The IUPAC name of ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen (CID 158433189) is ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen.
What is the SMILES notation for ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen?
The canonical SMILES for ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen is CCOC(=O)CC(C)N(C)C1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)nc3)cc2)C1.[H][H].
What is the InChIKey of ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen?
The InChIKey is HBXFYFWSOFJXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4.H2/c1-4-36-27(34)17-20(2)32(3)24-15-16-33(19-24)23-12-9-21(10-13-23)30-28(35)31-22-11-14-26(29-18-22)37-25-7-5-6-8-25;/h9-14,18,20,24-25H,4-8,15-17,19H2,1-3H3,(H2,30,31,35);1H.
What are the key properties of ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen?
ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen has a molecular weight of 511.67 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[4-[(6-cyclopentyloxy-3-pyridinyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-methylamino]butanoate;molecular hydrogen is sourced from PubChem (CID 158433189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).