(4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H31N5O7 — CID 123281375

IUPAC(4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(/N=C(\N)N5CCCC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H31N5O7/c1-30(2)19-13-10-11-9-12-14(29-25(28)31-7-3-4-8-31)5-6-15(32)17(12)20(33)16(11)22(35)26(13,38)23(36)18(21(19)34)24(27)37/h5-6,11,13,16,18-19,32,38H,3-4,7-10H2,1-2H3,(H2,27,37)(H2,28,29)/t11-,13-,16?,18?,19-,26-/m0/s1
InChIKeyFHDLWODGDZGLFI-VDLJYJQXSA-N
MW525.56 g/mol
LogP-1.09
Rot. Bonds3

About (4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123281375) has the molecular formula C26H31N5O7 and a molecular weight of 525.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123281375
Molecular FormulaC26H31N5O7
Molecular Weight525.56 g/mol
Exact Mass525.22
IUPAC Name(4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(/N=C(\N)N5CCCC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H31N5O7/c1-30(2)19-13-10-11-9-12-14(29-25(28)31-7-3-4-8-31)5-6-15(32)17(12)20(33)16(11)22(35)26(13,38)23(36)18(21(19)34)24(27)37/h5-6,11,13,16,18-19,32,38H,3-4,7-10H2,1-2H3,(H2,27,37)(H2,28,29)/t11-,13-,16?,18?,19-,26-/m0/s1
InChIKeyFHDLWODGDZGLFI-VDLJYJQXSA-N
XLogP-1.09
TPSA196.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(dimethylaminodiazenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136611205
(4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123207715
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10169998
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
4-(dimethylamino)-10,12a-dihydroxy-7-[[methoxy(methyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123641770
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methylaminomethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603241
4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123634867

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123281375) is (4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(/N=C(\N)N5CCCC5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is FHDLWODGDZGLFI-VDLJYJQXSA-N. The full InChI is InChI=1S/C26H31N5O7/c1-30(2)19-13-10-11-9-12-14(29-25(28)31-7-3-4-8-31)5-6-15(32)17(12)20(33)16(11)22(35)26(13,38)23(36)18(21(19)34)24(27)37/h5-6,11,13,16,18-19,32,38H,3-4,7-10H2,1-2H3,(H2,27,37)(H2,28,29)/t11-,13-,16?,18?,19-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 525.56 g/mol, XLogP of -1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-7-[[amino(pyrrolidin-1-yl)methylidene]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123281375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).