4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide

C23H23N5O2 — CID 10201064

IUPAC4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide
SMILESNC(=O)c1ccc2[nH]c3ncnc(N4CCC(O)(Cc5ccccc5)CC4)c3c2c1
InChIInChI=1S/C23H23N5O2/c24-20(29)16-6-7-18-17(12-16)19-21(27-18)25-14-26-22(19)28-10-8-23(30,9-11-28)13-15-4-2-1-3-5-15/h1-7,12,14,30H,8-11,13H2,(H2,24,29)(H,25,26,27)
InChIKeyRFDUKOVARZLCML-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.78
Rot. Bonds4

About 4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide

4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 10201064) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID10201064
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide
SMILESNC(=O)c1ccc2[nH]c3ncnc(N4CCC(O)(Cc5ccccc5)CC4)c3c2c1
InChIInChI=1S/C23H23N5O2/c24-20(29)16-6-7-18-17(12-16)19-21(27-18)25-14-26-22(19)28-10-8-23(30,9-11-28)13-15-4-2-1-3-5-15/h1-7,12,14,30H,8-11,13H2,(H2,24,29)(H,25,26,27)
InChIKeyRFDUKOVARZLCML-UHFFFAOYSA-N
XLogP2.78
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide (CID 10201064) is 4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide is NC(=O)c1ccc2[nH]c3ncnc(N4CCC(O)(Cc5ccccc5)CC4)c3c2c1.
What is the InChIKey of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is RFDUKOVARZLCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-20(29)16-6-7-18-17(12-16)19-21(27-18)25-14-26-22(19)28-10-8-23(30,9-11-28)13-15-4-2-1-3-5-15/h1-7,12,14,30H,8-11,13H2,(H2,24,29)(H,25,26,27).
What are the key properties of 4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide?
4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-4-hydroxypiperidin-1-yl)-9H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 10201064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).