(4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H31N3O8 — CID 167335847

IUPAC(4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN1CCC[C@@H]1c1cc(O)c2c(c1OC)C[C@@H]1C[C@@H]3[C@@H](N)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H31N3O8/c1-3-29-6-4-5-14(29)11-9-15(30)17-12(22(11)37-2)7-10-8-13-19(27)21(32)18(25(28)35)24(34)26(13,36)23(33)16(10)20(17)31/h9-10,13-14,19,30-31,34,36H,3-8,27H2,1-2H3,(H2,28,35)/t10-,13-,14-,19-,26-/m1/s1
InChIKeyOLTNQCKDPZMTLV-ZVOQHPIJSA-N
MW513.55 g/mol
LogP0.53
Rot. Bonds4

About (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 167335847) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID167335847
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name(4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN1CCC[C@@H]1c1cc(O)c2c(c1OC)C[C@@H]1C[C@@H]3[C@@H](N)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H31N3O8/c1-3-29-6-4-5-14(29)11-9-15(30)17-12(22(11)37-2)7-10-8-13-19(27)21(32)18(25(28)35)24(34)26(13,36)23(33)16(10)20(17)31/h9-10,13-14,19,30-31,34,36H,3-8,27H2,1-2H3,(H2,28,35)/t10-,13-,14-,19-,26-/m1/s1
InChIKeyOLTNQCKDPZMTLV-ZVOQHPIJSA-N
XLogP0.53
TPSA196.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 50.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335808
(4S,4aS,5aR,12aR)-4-amino-8-[(2S)-1-cyclooctylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335825
(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 73387760
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836289
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836224
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138459657
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 72713201
(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(4-phenylpiperidin-1-yl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335779
(4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335981
(4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67818854
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836580
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816113

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 167335847) is (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN1CCC[C@@H]1c1cc(O)c2c(c1OC)C[C@@H]1C[C@@H]3[C@@H](N)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OLTNQCKDPZMTLV-ZVOQHPIJSA-N. The full InChI is InChI=1S/C26H31N3O8/c1-3-29-6-4-5-14(29)11-9-15(30)17-12(22(11)37-2)7-10-8-13-19(27)21(32)18(25(28)35)24(34)26(13,36)23(33)16(10)20(17)31/h9-10,13-14,19,30-31,34,36H,3-8,27H2,1-2H3,(H2,28,35)/t10-,13-,14-,19-,26-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 0.53, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 167335847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).