[1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol

C25H26N8O — CID 155518549

IUPAC[1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol
SMILESCn1nnc(-c2ccc3[nH]c4nc(Cc5ccccc5)nc(N5CCCC(CO)C5)c4c3c2)n1
InChIInChI=1S/C25H26N8O/c1-32-30-23(29-31-32)18-9-10-20-19(13-18)22-24(26-20)27-21(12-16-6-3-2-4-7-16)28-25(22)33-11-5-8-17(14-33)15-34/h2-4,6-7,9-10,13,17,34H,5,8,11-12,14-15H2,1H3,(H,26,27,28)
InChIKeyJKRVXMUHFVFXEO-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.10
Rot. Bonds5

About [1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol

[1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol (PubChem CID 155518549) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is [1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol
PubChem CID155518549
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name[1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol
SMILESCn1nnc(-c2ccc3[nH]c4nc(Cc5ccccc5)nc(N5CCCC(CO)C5)c4c3c2)n1
InChIInChI=1S/C25H26N8O/c1-32-30-23(29-31-32)18-9-10-20-19(13-18)22-24(26-20)27-21(12-16-6-3-2-4-7-16)28-25(22)33-11-5-8-17(14-33)15-34/h2-4,6-7,9-10,13,17,34H,5,8,11-12,14-15H2,1H3,(H,26,27,28)
InChIKeyJKRVXMUHFVFXEO-UHFFFAOYSA-N
XLogP3.10
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 155533056
[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
CID 25070913
2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 155530969
[(3S)-1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)piperidin-3-yl]methanol
CID 9311249
[1-[4-(hydroxymethyl)quinolin-2-yl]piperidin-3-yl]methanol
CID 61252810
4-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-9H-pyrimido[4,5-b]indol-6-ol
CID 127024101
[(3S)-1-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 9311243
[1-(2-aminoquinazolin-4-yl)piperidin-3-yl]methanol
CID 80792862
1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 58780769
2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387875
methyl 11-benzyl-13-[4-(dimethylamino)piperidin-1-yl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118475006
[1-(3-amino-4-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)piperidin-3-yl]methanol
CID 13138541

Frequently Asked Questions

What is the IUPAC name of [1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol (CID 155518549) is [1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol is Cn1nnc(-c2ccc3[nH]c4nc(Cc5ccccc5)nc(N5CCCC(CO)C5)c4c3c2)n1.
What is the InChIKey of [1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol?
The InChIKey is JKRVXMUHFVFXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-32-30-23(29-31-32)18-9-10-20-19(13-18)22-24(26-20)27-21(12-16-6-3-2-4-7-16)28-25(22)33-11-5-8-17(14-33)15-34/h2-4,6-7,9-10,13,17,34H,5,8,11-12,14-15H2,1H3,(H,26,27,28).
What are the key properties of [1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol?
[1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol has a molecular weight of 454.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 155518549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).