1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea

C28H35N3O — CID 19381036

IUPAC1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea
SMILESO=C(NCC1CCCC1)NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C28H35N3O/c32-27(29-18-20-7-1-2-8-20)30-21-13-15-31(16-14-21)19-28-17-24(22-9-3-5-11-25(22)28)23-10-4-6-12-26(23)28/h3-6,9-12,20-21,24H,1-2,7-8,13-19H2,(H2,29,30,32)
InChIKeyPOPVAUIZBGSKPR-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.78
Rot. Bonds5

About 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea

1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea (PubChem CID 19381036) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea
PubChem CID19381036
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea
SMILESO=C(NCC1CCCC1)NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C28H35N3O/c32-27(29-18-20-7-1-2-8-20)30-21-13-15-31(16-14-21)19-28-17-24(22-9-3-5-11-25(22)28)23-10-4-6-12-26(23)28/h3-6,9-12,20-21,24H,1-2,7-8,13-19H2,(H2,29,30,32)
InChIKeyPOPVAUIZBGSKPR-UHFFFAOYSA-N
XLogP4.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea (CID 19381036) is 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea is O=C(NCC1CCCC1)NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea?
The InChIKey is POPVAUIZBGSKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c32-27(29-18-20-7-1-2-8-20)30-21-13-15-31(16-14-21)19-28-17-24(22-9-3-5-11-25(22)28)23-10-4-6-12-26(23)28/h3-6,9-12,20-21,24H,1-2,7-8,13-19H2,(H2,29,30,32).
What are the key properties of 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea?
1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea has a molecular weight of 429.61 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 19381036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).