(1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C19H36N4O — CID 97092552

IUPAC(1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCC1CCN(CCCCNC(=O)N2CC[C@H]3CC[C@@H](C2)N3C)CC1
InChIInChI=1S/C19H36N4O/c1-16-7-12-22(13-8-16)11-4-3-10-20-19(24)23-14-9-17-5-6-18(15-23)21(17)2/h16-18H,3-15H2,1-2H3,(H,20,24)/t17-,18+/m1/s1
InChIKeyLRYYBYAVDWMMSY-MSOLQXFVSA-N
MW336.52 g/mol
LogP2.38
Rot. Bonds5

About (1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

(1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 97092552) has the molecular formula C19H36N4O and a molecular weight of 336.52 g/mol. Its IUPAC name is (1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID97092552
Molecular FormulaC19H36N4O
Molecular Weight336.52 g/mol
Exact Mass336.29
IUPAC Name(1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCC1CCN(CCCCNC(=O)N2CC[C@H]3CC[C@@H](C2)N3C)CC1
InChIInChI=1S/C19H36N4O/c1-16-7-12-22(13-8-16)11-4-3-10-20-19(24)23-14-9-17-5-6-18(15-23)21(17)2/h16-18H,3-15H2,1-2H3,(H,20,24)/t17-,18+/m1/s1
InChIKeyLRYYBYAVDWMMSY-MSOLQXFVSA-N
XLogP2.38
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of (1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 97092552) is (1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for (1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CC1CCN(CCCCNC(=O)N2CC[C@H]3CC[C@@H](C2)N3C)CC1.
What is the InChIKey of (1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is LRYYBYAVDWMMSY-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H36N4O/c1-16-7-12-22(13-8-16)11-4-3-10-20-19(24)23-14-9-17-5-6-18(15-23)21(17)2/h16-18H,3-15H2,1-2H3,(H,20,24)/t17-,18+/m1/s1.
What are the key properties of (1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
(1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 336.52 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 97092552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).