[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone

C20H27N5O2 — CID 72858986

IUPAC[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
SMILESCn1c(N2CCOCC2)nc2cc(C(=O)N3[C@H]4CCNC[C@@H]3CC4)ccc21
InChIInChI=1S/C20H27N5O2/c1-23-18-5-2-14(12-17(18)22-20(23)24-8-10-27-11-9-24)19(26)25-15-3-4-16(25)13-21-7-6-15/h2,5,12,15-16,21H,3-4,6-11,13H2,1H3/t15-,16+/m1/s1
InChIKeyPZFVPYUXMGVWMU-CVEARBPZSA-N
MW369.47 g/mol
LogP1.38
Rot. Bonds2

About [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone (PubChem CID 72858986) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
PubChem CID72858986
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
SMILESCn1c(N2CCOCC2)nc2cc(C(=O)N3[C@H]4CCNC[C@@H]3CC4)ccc21
InChIInChI=1S/C20H27N5O2/c1-23-18-5-2-14(12-17(18)22-20(23)24-8-10-27-11-9-24)19(26)25-15-3-4-16(25)13-21-7-6-15/h2,5,12,15-16,21H,3-4,6-11,13H2,1H3/t15-,16+/m1/s1
InChIKeyPZFVPYUXMGVWMU-CVEARBPZSA-N
XLogP1.38
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone with MolForge

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Related Compounds

(2R)-1-(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)azetidine-2-carboxylic acid
CID 97275213
(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)-thiomorpholin-4-ylmethanone
CID 72940609
(2S)-1-(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)pyrrolidine-2-carboxamide
CID 72935230
1-methyl-2-morpholin-4-yl-N-[(3R)-thiolan-3-yl]benzimidazole-5-carboxamide
CID 97196556
(3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid
CID 97275090
[(2R)-2-butyl-2,5-dihydropyrrol-1-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone
CID 97209841
1-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72927304
1-methyl-N-[2-(6-methyl-2-pyridinyl)ethyl]-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72852401
N-[(4-fluoropyrrolidin-2-yl)methyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 156607408
N-[(4-hydroxyphenyl)methyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72912171
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 84637794
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72873356

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone?
The IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone (CID 72858986) is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone.
What is the SMILES notation for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone?
The canonical SMILES for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone is Cn1c(N2CCOCC2)nc2cc(C(=O)N3[C@H]4CCNC[C@@H]3CC4)ccc21.
What is the InChIKey of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone?
The InChIKey is PZFVPYUXMGVWMU-CVEARBPZSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-23-18-5-2-14(12-17(18)22-20(23)24-8-10-27-11-9-24)19(26)25-15-3-4-16(25)13-21-7-6-15/h2,5,12,15-16,21H,3-4,6-11,13H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone?
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 72858986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).