(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

C20H24N4O3 — CID 146070067

IUPAC(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCN1C(=O)CN(Cc2cccnc2)C(=O)[C@H]2CN(Cc3ccoc3)CC[C@H]21
InChIInChI=1S/C20H24N4O3/c1-22-18-4-7-23(10-16-5-8-27-14-16)12-17(18)20(26)24(13-19(22)25)11-15-3-2-6-21-9-15/h2-3,5-6,8-9,14,17-18H,4,7,10-13H2,1H3/t17-,18+/m0/s1
InChIKeyJBTQTGDOEAAHNM-ZWKOTPCHSA-N
MW368.44 g/mol
LogP1.37
Rot. Bonds4

About (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (PubChem CID 146070067) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
PubChem CID146070067
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCN1C(=O)CN(Cc2cccnc2)C(=O)[C@H]2CN(Cc3ccoc3)CC[C@H]21
InChIInChI=1S/C20H24N4O3/c1-22-18-4-7-23(10-16-5-8-27-14-16)12-17(18)20(26)24(13-19(22)25)11-15-3-2-6-21-9-15/h2-3,5-6,8-9,14,17-18H,4,7,10-13H2,1H3/t17-,18+/m0/s1
InChIKeyJBTQTGDOEAAHNM-ZWKOTPCHSA-N
XLogP1.37
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione with MolForge

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Related Compounds

(5aS,9aR)-1-methyl-7-[(4-propan-2-ylphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070069
(5aS,9aR)-7-[(2,5-dimethylphenyl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070082
(5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 170912027
(5aS,9aR)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070076
2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131697594
(5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070070
(5aR,9aR)-8-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419322
(3aS,6aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124813138
(3aR,6aS)-4-(furan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97378577
(3aS,6aR)-1-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806692
4-(furan-3-ylmethyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45163898
8-(furan-3-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26231515

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The IUPAC name of (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (CID 146070067) is (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.
What is the SMILES notation for (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The canonical SMILES for (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is CN1C(=O)CN(Cc2cccnc2)C(=O)[C@H]2CN(Cc3ccoc3)CC[C@H]21.
What is the InChIKey of (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The InChIKey is JBTQTGDOEAAHNM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22-18-4-7-23(10-16-5-8-27-14-16)12-17(18)20(26)24(13-19(22)25)11-15-3-2-6-21-9-15/h2-3,5-6,8-9,14,17-18H,4,7,10-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione has a molecular weight of 368.44 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 146070067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).