[2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea

C27H33N5O2 — CID 11305693

IUPAC[2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea
SMILESCc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1Cc1ccc(CO)cc1CNC(N)=O
InChIInChI=1S/C27H33N5O2/c1-18-6-4-12-29-25(18)23-8-3-9-24(26-19(2)7-5-13-30-26)32(23)16-21-11-10-20(17-33)14-22(21)15-31-27(28)34/h4-7,10-14,23-24,33H,3,8-9,15-17H2,1-2H3,(H3,28,31,34)/t23-,24+
InChIKeyZECVXDFDNGMMRY-PSWAGMNNSA-N
MW459.59 g/mol
LogP4.22
Rot. Bonds7

About [2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea

[2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea (PubChem CID 11305693) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea.

Molecular Properties

Compound Name[2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea
PubChem CID11305693
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name[2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea
SMILESCc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1Cc1ccc(CO)cc1CNC(N)=O
InChIInChI=1S/C27H33N5O2/c1-18-6-4-12-29-25(18)23-8-3-9-24(26-19(2)7-5-13-30-26)32(23)16-21-11-10-20(17-33)14-22(21)15-31-27(28)34/h4-7,10-14,23-24,33H,3,8-9,15-17H2,1-2H3,(H3,28,31,34)/t23-,24+
InChIKeyZECVXDFDNGMMRY-PSWAGMNNSA-N
XLogP4.22
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea?
The IUPAC name of [2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea (CID 11305693) is [2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea.
What is the SMILES notation for [2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea?
The canonical SMILES for [2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea is Cc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1Cc1ccc(CO)cc1CNC(N)=O.
What is the InChIKey of [2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea?
The InChIKey is ZECVXDFDNGMMRY-PSWAGMNNSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-18-6-4-12-29-25(18)23-8-3-9-24(26-19(2)7-5-13-30-26)32(23)16-21-11-10-20(17-33)14-22(21)15-31-27(28)34/h4-7,10-14,23-24,33H,3,8-9,15-17H2,1-2H3,(H3,28,31,34)/t23-,24+.
What are the key properties of [2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea?
[2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea has a molecular weight of 459.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea is sourced from PubChem (CID 11305693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).