N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride

C21H29Cl2N5O2 — CID 171325028

IUPACN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21)c1cnc2ccccn2c1=O
InChIInChI=1S/C21H27N5O2.2ClH/c27-20(16-12-23-19-6-2-4-8-26(19)21(16)28)24-13-18-15-9-14(10-22-11-15)17-5-1-3-7-25(17)18;;/h2,4,6,8,12,14-15,17-18,22H,1,3,5,7,9-11,13H2,(H,24,27);2*1H/t14-,15+,17+,18+;;/m1../s1
InChIKeyXRPBLPZILFHTCE-FNVPIGCZSA-N
MW454.40 g/mol
LogP1.73
Rot. Bonds3

About N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride

N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride (PubChem CID 171325028) has the molecular formula C21H29Cl2N5O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride
PubChem CID171325028
Molecular FormulaC21H29Cl2N5O2
Molecular Weight454.40 g/mol
Exact Mass453.17
IUPAC NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21)c1cnc2ccccn2c1=O
InChIInChI=1S/C21H27N5O2.2ClH/c27-20(16-12-23-19-6-2-4-8-26(19)21(16)28)24-13-18-15-9-14(10-22-11-15)17-5-1-3-7-25(17)18;;/h2,4,6,8,12,14-15,17-18,22H,1,3,5,7,9-11,13H2,(H,24,27);2*1H/t14-,15+,17+,18+;;/m1../s1
InChIKeyXRPBLPZILFHTCE-FNVPIGCZSA-N
XLogP1.73
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-[1-(cyclohexylmethyl)-3-piperidinyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 45930645
3-[rel-(4aR,8aS)-octahydro-1,6-naphthyridin-6(2H)-ylcarbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
CID 146043356
3-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 154920517
7-chloro-2-[(1R,2S,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-ylmethyl]-4H-pyrido[1,2-a]pyrimidin-4-one
CID 155494434
5-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 163318296
3-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one formate
CID 165419296
6-methyl-3-{[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 166619036
2-methyl-5-{[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4(3H)-pyrimidinone
CID 166620242
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide dihydrochloride
CID 168063476
4-oxo-N-{[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide hydrochloride
CID 168067136
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;dihydrochloride
CID 171324874
4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride
CID 171709514

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride (CID 171325028) is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCCN21)c1cnc2ccccn2c1=O.
What is the InChIKey of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride?
The InChIKey is XRPBLPZILFHTCE-FNVPIGCZSA-N. The full InChI is InChI=1S/C21H27N5O2.2ClH/c27-20(16-12-23-19-6-2-4-8-26(19)21(16)28)24-13-18-15-9-14(10-22-11-15)17-5-1-3-7-25(17)18;;/h2,4,6,8,12,14-15,17-18,22H,1,3,5,7,9-11,13H2,(H,24,27);2*1H/t14-,15+,17+,18+;;/m1../s1.
What are the key properties of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride?
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride has a molecular weight of 454.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 171325028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).