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

C29H37N3O — CID 19380974

IUPAC1-(cyclohexylmethyl)-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(NCC1CCCCC1)NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C29H37N3O/c33-28(30-19-21-8-2-1-3-9-21)31-22-14-16-32(17-15-22)20-29-18-25(23-10-4-6-12-26(23)29)24-11-5-7-13-27(24)29/h4-7,10-13,21-22,25H,1-3,8-9,14-20H2,(H2,30,31,33)
InChIKeyWLDTWQPIKRLXLG-UHFFFAOYSA-N
MW443.64 g/mol
LogP5.17
Rot. Bonds5

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

1-(cyclohexylmethyl)-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 19380974) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea
PubChem CID19380974
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name1-(cyclohexylmethyl)-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(NCC1CCCCC1)NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C29H37N3O/c33-28(30-19-21-8-2-1-3-9-21)31-22-14-16-32(17-15-22)20-29-18-25(23-10-4-6-12-26(23)29)24-11-5-7-13-27(24)29/h4-7,10-13,21-22,25H,1-3,8-9,14-20H2,(H2,30,31,33)
InChIKeyWLDTWQPIKRLXLG-UHFFFAOYSA-N
XLogP5.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea (CID 19380974) is 1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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(NCC1CCCCC1)NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of 1-(cyclohexylmethyl)-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 WLDTWQPIKRLXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c33-28(30-19-21-8-2-1-3-9-21)31-22-14-16-32(17-15-22)20-29-18-25(23-10-4-6-12-26(23)29)24-11-5-7-13-27(24)29/h4-7,10-13,21-22,25H,1-3,8-9,14-20H2,(H2,30,31,33).
What are the key properties of 1-(cyclohexylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea?
1-(cyclohexylmethyl)-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 443.64 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-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 19380974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).