N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide

C25H27N3O8 — CID 67162421

IUPACN-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide
SMILESO=C(N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1cccc(CNC2CC2)c1
InChIInChI=1S/C25H27N3O8/c29-19-16-13(7-14-23(19)36-9-35-14)15-17(20(30)22(32)21(31)18(15)28-25(16)34)27-24(33)11-3-1-2-10(6-11)8-26-12-4-5-12/h1-3,6-7,12,15,17-18,20-22,26,29-32H,4-5,8-9H2,(H,27,33)(H,28,34)/t15-,17+,18+,20-,21-,22+/m0/s1
InChIKeyOBXRKOKKTXGPJB-XWTWWCFFSA-N
MW497.50 g/mol
LogP-0.54
Rot. Bonds5

About N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide

N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide (PubChem CID 67162421) has the molecular formula C25H27N3O8 and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide
PubChem CID67162421
Molecular FormulaC25H27N3O8
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC NameN-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide
SMILESO=C(N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1cccc(CNC2CC2)c1
InChIInChI=1S/C25H27N3O8/c29-19-16-13(7-14-23(19)36-9-35-14)15-17(20(30)22(32)21(31)18(15)28-25(16)34)27-24(33)11-3-1-2-10(6-11)8-26-12-4-5-12/h1-3,6-7,12,15,17-18,20-22,26,29-32H,4-5,8-9H2,(H,27,33)(H,28,34)/t15-,17+,18+,20-,21-,22+/m0/s1
InChIKeyOBXRKOKKTXGPJB-XWTWWCFFSA-N
XLogP-0.54
TPSA169.61 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 5-0.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide with MolForge

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Related Compounds

N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide
CID 163748612
N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide
CID 58275655
4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide
CID 75090064
N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-fluorobenzamide
CID 45101284
[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]carbamic acid
CID 89477231
N-[(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]benzamide
CID 143932856
2,3,4,7-tetrahydroxy-1-(2-methylpropylamino)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 75092685
(1R,2R,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 154497155
N-[(1R,2S,3R,4aR,11bS)-2,3,7-trihydroxy-4,6-dioxo-1,2,3,4a,5,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-(trifluoromethyl)benzamide
CID 162545021
(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-(hydroxymethyl)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 53380920
(2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-piperidin-1-yl-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 70919157
(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl) 3-hydroxybutanoate
CID 85141237

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide?
The IUPAC name of N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide (CID 67162421) is N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide.
What is the SMILES notation for N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide?
The canonical SMILES for N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide is O=C(N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1cccc(CNC2CC2)c1.
What is the InChIKey of N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide?
The InChIKey is OBXRKOKKTXGPJB-XWTWWCFFSA-N. The full InChI is InChI=1S/C25H27N3O8/c29-19-16-13(7-14-23(19)36-9-35-14)15-17(20(30)22(32)21(31)18(15)28-25(16)34)27-24(33)11-3-1-2-10(6-11)8-26-12-4-5-12/h1-3,6-7,12,15,17-18,20-22,26,29-32H,4-5,8-9H2,(H,27,33)(H,28,34)/t15-,17+,18+,20-,21-,22+/m0/s1.
What are the key properties of N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide?
N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide has a molecular weight of 497.50 g/mol, XLogP of -0.54, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(cyclopropylamino)methyl]benzamide is sourced from PubChem (CID 67162421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).