(4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H37N3O7 — CID 91305339

IUPAC(4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(C)c1cc(CN2CC=CCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C30H37N3O7/c1-14(2)17-11-16(13-33-8-6-5-7-9-33)24(34)21-18(17)10-15-12-19-23(32(3)4)26(36)22(29(31)39)28(38)30(19,40)27(37)20(15)25(21)35/h5-6,11,14-15,19-20,22-23,34,40H,7-10,12-13H2,1-4H3,(H2,31,39)/t15-,19-,20?,22?,23-,30-/m0/s1
InChIKeyBBIPDKDINMTMBL-PYXGBMCLSA-N
MW551.64 g/mol
LogP0.75
Rot. Bonds5

About (4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91305339) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91305339
Molecular FormulaC30H37N3O7
Molecular Weight551.64 g/mol
Exact Mass551.26
IUPAC Name(4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(C)c1cc(CN2CC=CCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C30H37N3O7/c1-14(2)17-11-16(13-33-8-6-5-7-9-33)24(34)21-18(17)10-15-12-19-23(32(3)4)26(36)22(29(31)39)28(38)30(19,40)27(37)20(15)25(21)35/h5-6,11,14-15,19-20,22-23,34,40H,7-10,12-13H2,1-4H3,(H2,31,39)/t15-,19-,20?,22?,23-,30-/m0/s1
InChIKeyBBIPDKDINMTMBL-PYXGBMCLSA-N
XLogP0.75
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123494768
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91048990
(4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91563421
(4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90765805
4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85333534
(4R,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91453468
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91260560
(4S,4aS,5aR,12aS)-8-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123568768
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[(4-methylpiperidin-1-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123528721
(4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123755979
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90859033

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91305339) is (4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)c1cc(CN2CC=CCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is BBIPDKDINMTMBL-PYXGBMCLSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-14(2)17-11-16(13-33-8-6-5-7-9-33)24(34)21-18(17)10-15-12-19-23(32(3)4)26(36)22(29(31)39)28(38)30(19,40)27(37)20(15)25(21)35/h5-6,11,14-15,19-20,22-23,34,40H,7-10,12-13H2,1-4H3,(H2,31,39)/t15-,19-,20?,22?,23-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91305339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).