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

C27H33N3O — CID 19737306

IUPAC1-cyclopentyl-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(NC1CCCC1)NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C27H33N3O/c31-26(28-19-7-1-2-8-19)29-20-13-15-30(16-14-20)18-27-17-23(21-9-3-5-11-24(21)27)22-10-4-6-12-25(22)27/h3-6,9-12,19-20,23H,1-2,7-8,13-18H2,(H2,28,29,31)
InChIKeyJXFYKVJUKVROFZ-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.53
Rot. Bonds4

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

1-cyclopentyl-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 19737306) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-cyclopentyl-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-cyclopentyl-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea
PubChem CID19737306
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name1-cyclopentyl-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(NC1CCCC1)NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C27H33N3O/c31-26(28-19-7-1-2-8-19)29-20-13-15-30(16-14-20)18-27-17-23(21-9-3-5-11-24(21)27)22-10-4-6-12-25(22)27/h3-6,9-12,19-20,23H,1-2,7-8,13-18H2,(H2,28,29,31)
InChIKeyJXFYKVJUKVROFZ-UHFFFAOYSA-N
XLogP4.53
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-cyclopentyl-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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Related Compounds

1-(oxan-2-yl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea
CID 19380993
[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
CID 19698660
N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-phenoxyacetamide
CID 19381007
(2R)-N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]-2-methoxypropanamide
CID 57263609
N-[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]-2-ethoxyacetamide;hydrochloride
CID 67753610
(2R)-N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-methoxy-2-phenylacetamide
CID 54258925
1-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]propan-2-ol
CID 67637143
N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine
CID 19381103
(4-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
CID 19698678
(3-methylphenyl)-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]methanol
CID 19698642
4-(4-phenylphenyl)-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol
CID 22413530
4-phenyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-ol;(sulfinatoamino)methane
CID 21480714

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-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-cyclopentyl-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea (CID 19737306) is 1-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(NC1CCCC1)NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of 1-cyclopentyl-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 JXFYKVJUKVROFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c31-26(28-19-7-1-2-8-19)29-20-13-15-30(16-14-20)18-27-17-23(21-9-3-5-11-24(21)27)22-10-4-6-12-25(22)27/h3-6,9-12,19-20,23H,1-2,7-8,13-18H2,(H2,28,29,31).
What are the key properties of 1-cyclopentyl-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea?
1-cyclopentyl-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 415.58 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-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 19737306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).