[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate

C30H39N3O2 — CID 143747647

IUPAC[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate
SMILESCC1CC=CC2=C1CCc1ccccc1N2CCCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
InChIInChI=1S/C30H39N3O2/c1-22-11-8-16-29-27(22)18-17-24-12-6-7-15-28(24)33(29)20-10-19-32(5)30(34)35-26-14-9-13-25(21-26)23(2)31(3)4/h6-9,12-16,21-23H,10-11,17-20H2,1-5H3/t22?,23-/m0/s1
InChIKeyRCAODYQYUXBBLJ-WCSIJFPASA-N
MW473.66 g/mol
LogP6.43
Rot. Bonds7

About [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate

[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate (PubChem CID 143747647) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate.

Molecular Properties

Compound Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate
PubChem CID143747647
Molecular FormulaC30H39N3O2
Molecular Weight473.66 g/mol
Exact Mass473.30
IUPAC Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate
SMILESCC1CC=CC2=C1CCc1ccccc1N2CCCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
InChIInChI=1S/C30H39N3O2/c1-22-11-8-16-29-27(22)18-17-24-12-6-7-15-28(24)33(29)20-10-19-32(5)30(34)35-26-14-9-13-25(21-26)23(2)31(3)4/h6-9,12-16,21-23H,10-11,17-20H2,1-5H3/t22?,23-/m0/s1
InChIKeyRCAODYQYUXBBLJ-WCSIJFPASA-N
XLogP6.43
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate?
The IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate (CID 143747647) is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate.
What is the SMILES notation for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate?
The canonical SMILES for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate is CC1CC=CC2=C1CCc1ccccc1N2CCCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.
What is the InChIKey of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate?
The InChIKey is RCAODYQYUXBBLJ-WCSIJFPASA-N. The full InChI is InChI=1S/C30H39N3O2/c1-22-11-8-16-29-27(22)18-17-24-12-6-7-15-28(24)33(29)20-10-19-32(5)30(34)35-26-14-9-13-25(21-26)23(2)31(3)4/h6-9,12-16,21-23H,10-11,17-20H2,1-5H3/t22?,23-/m0/s1.
What are the key properties of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate?
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(7-methyl-5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)propyl]carbamate is sourced from PubChem (CID 143747647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).