[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate

C28H39N3O4 — CID 68829231

IUPAC[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(OC(=O)N(C)CCN(C)C)ccc12
InChIInChI=1S/C28H39N3O4/c1-6-27-19-26(2,33)28(34,24-9-7-8-14-29-24)18-21(27)11-10-20-17-22(12-13-23(20)27)35-25(32)31(5)16-15-30(3)4/h7-9,12-14,17,21,33-34H,6,10-11,15-16,18-19H2,1-5H3/t21-,26-,27-,28-/m1/s1
InChIKeyCOYUTXXDYINHMO-WWAFRDAFSA-N
MW481.64 g/mol
LogP3.72
Rot. Bonds6

About [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate

[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate (PubChem CID 68829231) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
PubChem CID68829231
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(OC(=O)N(C)CCN(C)C)ccc12
InChIInChI=1S/C28H39N3O4/c1-6-27-19-26(2,33)28(34,24-9-7-8-14-29-24)18-21(27)11-10-20-17-22(12-13-23(20)27)35-25(32)31(5)16-15-30(3)4/h7-9,12-14,17,21,33-34H,6,10-11,15-16,18-19H2,1-5H3/t21-,26-,27-,28-/m1/s1
InChIKeyCOYUTXXDYINHMO-WWAFRDAFSA-N
XLogP3.72
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The IUPAC name of [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate (CID 68829231) is [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate.
What is the SMILES notation for [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The canonical SMILES for [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(OC(=O)N(C)CCN(C)C)ccc12.
What is the InChIKey of [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The InChIKey is COYUTXXDYINHMO-WWAFRDAFSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-6-27-19-26(2,33)28(34,24-9-7-8-14-29-24)18-21(27)11-10-20-17-22(12-13-23(20)27)35-25(32)31(5)16-15-30(3)4/h7-9,12-14,17,21,33-34H,6,10-11,15-16,18-19H2,1-5H3/t21-,26-,27-,28-/m1/s1.
What are the key properties of [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate has a molecular weight of 481.64 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 68829231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).