(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride

C22H34Cl2N4O3 — CID 172910457

IUPAC(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCN(C2CCOCC2)CC1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C22H32N4O3.2ClH/c27-21(24-17-3-7-25(8-4-17)18-5-9-29-10-6-18)19-1-2-20-16-11-15(12-23-13-16)14-26(20)22(19)28;;/h1-2,15-18,23H,3-14H2,(H,24,27);2*1H/t15-,16+;;/m0../s1
InChIKeyLZIUZFWMZOULEI-SLAHTUFOSA-N
MW473.45 g/mol
LogP1.77
Rot. Bonds3

About (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride

(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride (PubChem CID 172910457) has the molecular formula C22H34Cl2N4O3 and a molecular weight of 473.45 g/mol. Its IUPAC name is (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
PubChem CID172910457
Molecular FormulaC22H34Cl2N4O3
Molecular Weight473.45 g/mol
Exact Mass472.20
IUPAC Name(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCN(C2CCOCC2)CC1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C22H32N4O3.2ClH/c27-21(24-17-3-7-25(8-4-17)18-5-9-29-10-6-18)19-1-2-20-16-11-15(12-23-13-16)14-26(20)22(19)28;;/h1-2,15-18,23H,3-14H2,(H,24,27);2*1H/t15-,16+;;/m0../s1
InChIKeyLZIUZFWMZOULEI-SLAHTUFOSA-N
XLogP1.77
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride with MolForge

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Related Compounds

(1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172912317
(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663939
(1R,9S)-N-[1-(furan-2-carbonyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172656748
(1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172669601
(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172912455
(1R,9S)-6-oxo-N-(3-phenylmethoxycyclobutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670476
(1R,9S)-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172664885
(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172671683
(1R,9S)-6-oxo-N-(2-pyridin-2-ylsulfanylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663336
(1R,9S)-6-oxo-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172911258
2-chloro-6-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 118774564
N-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide
CID 73134687

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
The IUPAC name of (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride (CID 172910457) is (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride.
What is the SMILES notation for (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
The canonical SMILES for (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1CCN(C2CCOCC2)CC1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
The InChIKey is LZIUZFWMZOULEI-SLAHTUFOSA-N. The full InChI is InChI=1S/C22H32N4O3.2ClH/c27-21(24-17-3-7-25(8-4-17)18-5-9-29-10-6-18)19-1-2-20-16-11-15(12-23-13-16)14-26(20)22(19)28;;/h1-2,15-18,23H,3-14H2,(H,24,27);2*1H/t15-,16+;;/m0../s1.
What are the key properties of (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride?
(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride has a molecular weight of 473.45 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride is sourced from PubChem (CID 172910457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).