5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide

C29H33N5O3 — CID 18406723

IUPAC5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
SMILESCNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCCc2ccncc2)c2ccccc12
InChIInChI=1S/C29H33N5O3/c1-29(2,3)25-18-23(26(34-25)27(35)30-4)33-28(36)32-22-11-12-24(21-10-6-5-9-20(21)22)37-17-7-8-19-13-15-31-16-14-19/h5-6,9-16,18,34H,7-8,17H2,1-4H3,(H,30,35)(H2,32,33,36)
InChIKeyKJBQJBYUBRWWFL-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.88
Rot. Bonds8

About 5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide

5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide (PubChem CID 18406723) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
PubChem CID18406723
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
SMILESCNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCCc2ccncc2)c2ccccc12
InChIInChI=1S/C29H33N5O3/c1-29(2,3)25-18-23(26(34-25)27(35)30-4)33-28(36)32-22-11-12-24(21-10-6-5-9-20(21)22)37-17-7-8-19-13-15-31-16-14-19/h5-6,9-16,18,34H,7-8,17H2,1-4H3,(H,30,35)(H2,32,33,36)
InChIKeyKJBQJBYUBRWWFL-UHFFFAOYSA-N
XLogP5.88
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-N-methyl-3-[[4-[2-(1-oxothiolan-3-yl)ethoxy]naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
CID 18406731
5-tert-butyl-N-methyl-3-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide
CID 18406650
1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 154450922
1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 70917349
1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 58760646
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea
CID 91571219
1-[3-tert-butyl-1-[4-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 142921239
4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-N,N-bis[2-(methylamino)-2-oxoethyl]benzamide;4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]-N,N-bis[2-(methylamino)-2-oxoethyl]benzamide;4-[3-tert-butyl-5-[[4-(2-pyridin-4-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]-N,N-bis[2-(methylamino)-2-oxoethyl]benzamide
CID 159151646
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(2-chloroethoxy)naphthalen-1-yl]urea
CID 59380902
1-[5-tert-butyl-3-(2-pyrrolidin-1-ylethyl)-1-benzofuran-7-yl]-3-[4-(pyridin-4-ylmethoxy)naphthalen-1-yl]urea
CID 18384063
1-(5-tert-butyl-2-methylphenyl)-3-(4-pyridin-4-yloxynaphthalen-1-yl)urea
CID 10180771
1-[3-tert-butyl-1-[3-(2-methoxyethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118317423

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide (CID 18406723) is 5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide is CNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCCc2ccncc2)c2ccccc12.
What is the InChIKey of 5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide?
The InChIKey is KJBQJBYUBRWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-29(2,3)25-18-23(26(34-25)27(35)30-4)33-28(36)32-22-11-12-24(21-10-6-5-9-20(21)22)37-17-7-8-19-13-15-31-16-14-19/h5-6,9-16,18,34H,7-8,17H2,1-4H3,(H,30,35)(H2,32,33,36).
What are the key properties of 5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide?
5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-methyl-3-[[4-(3-pyridin-4-ylpropoxy)naphthalen-1-yl]carbamoylamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18406723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).