(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H25N5O7 — CID 54706520

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cn6cccnc6n5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H25N5O7/c1-31(2)20-14-9-11-8-13-12(15-10-32-7-3-6-29-26(32)30-15)4-5-16(33)18(13)21(34)17(11)23(36)27(14,39)24(37)19(22(20)35)25(28)38/h3-7,10-11,14,20,33-34,37,39H,8-9H2,1-2H3,(H2,28,38)/t11-,14-,20-,27-/m0/s1
InChIKeyIWDZOTGCGZAXMF-RHXLWHNRSA-N
MW531.53 g/mol
LogP0.67
Rot. Bonds3

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54706520) has the molecular formula C27H25N5O7 and a molecular weight of 531.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54706520
Molecular FormulaC27H25N5O7
Molecular Weight531.53 g/mol
Exact Mass531.18
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cn6cccnc6n5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H25N5O7/c1-31(2)20-14-9-11-8-13-12(15-10-32-7-3-6-29-26(32)30-15)4-5-16(33)18(13)21(34)17(11)23(36)27(14,39)24(37)19(22(20)35)25(28)38/h3-7,10-11,14,20,33-34,37,39H,8-9H2,1-2H3,(H2,28,38)/t11-,14-,20-,27-/m0/s1
InChIKeyIWDZOTGCGZAXMF-RHXLWHNRSA-N
XLogP0.67
TPSA191.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54706520) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cn6cccnc6n5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is IWDZOTGCGZAXMF-RHXLWHNRSA-N. The full InChI is InChI=1S/C27H25N5O7/c1-31(2)20-14-9-11-8-13-12(15-10-32-7-3-6-29-26(32)30-15)4-5-16(33)18(13)21(34)17(11)23(36)27(14,39)24(37)19(22(20)35)25(28)38/h3-7,10-11,14,20,33-34,37,39H,8-9H2,1-2H3,(H2,28,38)/t11-,14-,20-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 531.53 g/mol, XLogP of 0.67, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-imidazo[1,2-a]pyrimidin-2-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54706520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).