(4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C27H29N3O7 — CID 54733776

IUPAC(4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)c1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O
InChIInChI=1S/C27H29N3O7/c1-29(2)16-7-5-6-13-14(16)9-11-8-12-10-15-20(30(3)4)23(33)19(26(28)36)25(35)27(15,37)24(34)18(12)22(32)17(11)21(13)31/h5-7,9,12,15,20,31-32,35,37H,8,10H2,1-4H3,(H2,28,36)/t12-,15-,20-,27-/m0/s1
InChIKeyLLOLCVQVUUCZRQ-SFFUMHGDSA-N
MW507.54 g/mol
LogP1.18
Rot. Bonds3

About (4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54733776) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54733776
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name(4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)c1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O
InChIInChI=1S/C27H29N3O7/c1-29(2)16-7-5-6-13-14(16)9-11-8-12-10-15-20(30(3)4)23(33)19(26(28)36)25(35)27(15,37)24(34)18(12)22(32)17(11)21(13)31/h5-7,9,12,15,20,31-32,35,37H,8,10H2,1-4H3,(H2,28,36)/t12-,15-,20-,27-/m0/s1
InChIKeyLLOLCVQVUUCZRQ-SFFUMHGDSA-N
XLogP1.18
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54733776) is (4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)c1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O.
What is the InChIKey of (4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is LLOLCVQVUUCZRQ-SFFUMHGDSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-29(2)16-7-5-6-13-14(16)9-11-8-12-10-15-20(30(3)4)23(33)19(26(28)36)25(35)27(15,37)24(34)18(12)22(32)17(11)21(13)31/h5-7,9,12,15,20,31-32,35,37H,8,10H2,1-4H3,(H2,28,36)/t12-,15-,20-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 1.18, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-4,8-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54733776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).