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

C26H29N3O9 — CID 58275655

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-(morpholin-4-ylmethyl)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(CN2CCOCC2)c1
InChIInChI=1S/C26H29N3O9/c30-20-17-14(9-15-24(20)38-11-37-15)16-18(21(31)23(33)22(32)19(16)28-26(17)35)27-25(34)13-3-1-2-12(8-13)10-29-4-6-36-7-5-29/h1-3,8-9,16,18-19,21-23,30-33H,4-7,10-11H2,(H,27,34)(H,28,35)/t16-,18+,19+,21-,22-,23+/m0/s1
InChIKeyDAYCASHRUHJXOQ-BUYVXBNUSA-N
MW527.53 g/mol
LogP-0.96
Rot. Bonds4

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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)benzamide (PubChem CID 58275655) has the molecular formula C26H29N3O9 and a molecular weight of 527.53 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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)benzamide
PubChem CID58275655
Molecular FormulaC26H29N3O9
Molecular Weight527.53 g/mol
Exact Mass527.19
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-(morpholin-4-ylmethyl)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(CN2CCOCC2)c1
InChIInChI=1S/C26H29N3O9/c30-20-17-14(9-15-24(20)38-11-37-15)16-18(21(31)23(33)22(32)19(16)28-26(17)35)27-25(34)13-3-1-2-12(8-13)10-29-4-6-36-7-5-29/h1-3,8-9,16,18-19,21-23,30-33H,4-7,10-11H2,(H,27,34)(H,28,35)/t16-,18+,19+,21-,22-,23+/m0/s1
InChIKeyDAYCASHRUHJXOQ-BUYVXBNUSA-N
XLogP-0.96
TPSA170.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-(morpholin-4-ylmethyl)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-[(cyclopropylamino)methyl]benzamide
CID 67162421
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
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-[(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
6-[(4R,5S)-4,5-dihydroxy-2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
CID 143932834
(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
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
6-[(4R,5S)-4,5-dihydroxy-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
CID 143932871
(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
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032

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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)benzamide (CID 58275655) 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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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(CN2CCOCC2)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-(morpholin-4-ylmethyl)benzamide?
The InChIKey is DAYCASHRUHJXOQ-BUYVXBNUSA-N. The full InChI is InChI=1S/C26H29N3O9/c30-20-17-14(9-15-24(20)38-11-37-15)16-18(21(31)23(33)22(32)19(16)28-26(17)35)27-25(34)13-3-1-2-12(8-13)10-29-4-6-36-7-5-29/h1-3,8-9,16,18-19,21-23,30-33H,4-7,10-11H2,(H,27,34)(H,28,35)/t16-,18+,19+,21-,22-,23+/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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)benzamide has a molecular weight of 527.53 g/mol, XLogP of -0.96, 4 rotatable bonds, 6 hydrogen bond donors, and 10 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-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 58275655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).