4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine

C20H35N5O — CID 72874677

IUPAC4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(CC(C)(C)N1CCOCC1)C2
InChIInChI=1S/C20H35N5O/c1-16-19(22-15-21-16)13-23-10-17-4-5-18(12-23)24(11-17)14-20(2,3)25-6-8-26-9-7-25/h15,17-18H,4-14H2,1-3H3,(H,21,22)/t17-,18+/m0/s1
InChIKeyCZLKJTVQCSMPSV-ZWKOTPCHSA-N
MW361.53 g/mol
LogP1.73
Rot. Bonds5

About 4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine

4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine (PubChem CID 72874677) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine.

Molecular Properties

Compound Name4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine
PubChem CID72874677
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(CC(C)(C)N1CCOCC1)C2
InChIInChI=1S/C20H35N5O/c1-16-19(22-15-21-16)13-23-10-17-4-5-18(12-23)24(11-17)14-20(2,3)25-6-8-26-9-7-25/h15,17-18H,4-14H2,1-3H3,(H,21,22)/t17-,18+/m0/s1
InChIKeyCZLKJTVQCSMPSV-ZWKOTPCHSA-N
XLogP1.73
TPSA47.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine?
The IUPAC name of 4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine (CID 72874677) is 4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine.
What is the SMILES notation for 4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine?
The canonical SMILES for 4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(CC(C)(C)N1CCOCC1)C2.
What is the InChIKey of 4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine?
The InChIKey is CZLKJTVQCSMPSV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H35N5O/c1-16-19(22-15-21-16)13-23-10-17-4-5-18(12-23)24(11-17)14-20(2,3)25-6-8-26-9-7-25/h15,17-18H,4-14H2,1-3H3,(H,21,22)/t17-,18+/m0/s1.
What are the key properties of 4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine?
4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine has a molecular weight of 361.53 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine is sourced from PubChem (CID 72874677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).