1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea

C28H29N5O3 — CID 23497297

IUPAC1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea
SMILESO=C(Nc1ccc2cn[nH]c2c1)Nc1cc2c(cc1CN1CCC(Cc3ccccc3)CC1)OCO2
InChIInChI=1S/C28H29N5O3/c34-28(30-23-7-6-21-16-29-32-25(21)14-23)31-24-15-27-26(35-18-36-27)13-22(24)17-33-10-8-20(9-11-33)12-19-4-2-1-3-5-19/h1-7,13-16,20H,8-12,17-18H2,(H,29,32)(H2,30,31,34)
InChIKeyKQFGYWZUCHKHDK-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.39
Rot. Bonds6

About 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea

1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea (PubChem CID 23497297) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea.

Molecular Properties

Compound Name1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea
PubChem CID23497297
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea
SMILESO=C(Nc1ccc2cn[nH]c2c1)Nc1cc2c(cc1CN1CCC(Cc3ccccc3)CC1)OCO2
InChIInChI=1S/C28H29N5O3/c34-28(30-23-7-6-21-16-29-32-25(21)14-23)31-24-15-27-26(35-18-36-27)13-22(24)17-33-10-8-20(9-11-33)12-19-4-2-1-3-5-19/h1-7,13-16,20H,8-12,17-18H2,(H,29,32)(H2,30,31,34)
InChIKeyKQFGYWZUCHKHDK-UHFFFAOYSA-N
XLogP5.39
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea with MolForge

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Related Compounds

1-(1-(cyclohexylmethyl)-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)-3-(1H-indazol-4-yl)urea
CID 11711740
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
CID 122195472
3-N-[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-3-N-methylbenzene-1,3-diamine
CID 21877291
[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]cyclohexyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 44212266
Cambridge id 5461867
CID 3822987
3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole
CID 18663218
Cambridge id 5460543
CID 784342
1-[3-(3,4-Methylenedioxyphenylcarbamoyloxy)propyl]-4-(6-fluoro-1H-indazol-3-yl) piperidine
CID 15300999
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide
CID 46233809
14-Benzyl-5,7-dioxa-11,12,14-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1,3,8,10,15,17,19-heptaen-13-one
CID 162398122
N-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 25284864
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 74235398

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea?
The IUPAC name of 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea (CID 23497297) is 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea.
What is the SMILES notation for 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea?
The canonical SMILES for 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea is O=C(Nc1ccc2cn[nH]c2c1)Nc1cc2c(cc1CN1CCC(Cc3ccccc3)CC1)OCO2.
What is the InChIKey of 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea?
The InChIKey is KQFGYWZUCHKHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c34-28(30-23-7-6-21-16-29-32-25(21)14-23)31-24-15-27-26(35-18-36-27)13-22(24)17-33-10-8-20(9-11-33)12-19-4-2-1-3-5-19/h1-7,13-16,20H,8-12,17-18H2,(H,29,32)(H2,30,31,34).
What are the key properties of 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea?
1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea has a molecular weight of 483.57 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(1H-indazol-6-yl)urea is sourced from PubChem (CID 23497297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).