[(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-pyrrolidin-1-ylethyl)carbamate

C29H39N3O4 — CID 68829575

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-pyrrolidin-1-ylethyl)carbamate
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(OC(=O)NCCN3CCCC3)ccc12
InChIInChI=1S/C29H39N3O4/c1-3-28-20-27(2,34)29(35,25-8-4-5-13-30-25)19-22(28)10-9-21-18-23(11-12-24(21)28)36-26(33)31-14-17-32-15-6-7-16-32/h4-5,8,11-13,18,22,34-35H,3,6-7,9-10,14-17,19-20H2,1-2H3,(H,31,33)/t22-,27-,28-,29-/m1/s1
InChIKeyLLWHUDYPFROTFV-KMLOMXCPSA-N
MW493.65 g/mol
LogP3.91
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-pyrrolidin-1-ylethyl)carbamate

[(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-pyrrolidin-1-ylethyl)carbamate (PubChem CID 68829575) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 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-pyrrolidin-1-ylethyl)carbamate.

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-pyrrolidin-1-ylethyl)carbamate
PubChem CID68829575
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
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-pyrrolidin-1-ylethyl)carbamate
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(OC(=O)NCCN3CCCC3)ccc12
InChIInChI=1S/C29H39N3O4/c1-3-28-20-27(2,34)29(35,25-8-4-5-13-30-25)19-22(28)10-9-21-18-23(11-12-24(21)28)36-26(33)31-14-17-32-15-6-7-16-32/h4-5,8,11-13,18,22,34-35H,3,6-7,9-10,14-17,19-20H2,1-2H3,(H,31,33)/t22-,27-,28-,29-/m1/s1
InChIKeyLLWHUDYPFROTFV-KMLOMXCPSA-N
XLogP3.91
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.91
H-Bond Donors ≤ 53
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-pyrrolidin-1-ylethyl)carbamate 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-pyrrolidin-1-ylethyl)carbamate?
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-pyrrolidin-1-ylethyl)carbamate (CID 68829575) 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-pyrrolidin-1-ylethyl)carbamate.
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-pyrrolidin-1-ylethyl)carbamate?
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-pyrrolidin-1-ylethyl)carbamate is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(OC(=O)NCCN3CCCC3)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-pyrrolidin-1-ylethyl)carbamate?
The InChIKey is LLWHUDYPFROTFV-KMLOMXCPSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-3-28-20-27(2,34)29(35,25-8-4-5-13-30-25)19-22(28)10-9-21-18-23(11-12-24(21)28)36-26(33)31-14-17-32-15-6-7-16-32/h4-5,8,11-13,18,22,34-35H,3,6-7,9-10,14-17,19-20H2,1-2H3,(H,31,33)/t22-,27-,28-,29-/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-pyrrolidin-1-ylethyl)carbamate?
[(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-pyrrolidin-1-ylethyl)carbamate has a molecular weight of 493.65 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 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-pyrrolidin-1-ylethyl)carbamate is sourced from PubChem (CID 68829575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).