1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

C30H37ClN4O5 — CID 166808070

IUPAC1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
SMILESC[C@H]1C2c3c(C(=O)N4CCC(OCCO)CC4)nn(CC(=O)N4CCC(Oc5ccccc5Cl)C5CC54)c3C[C@H]21
InChIInChI=1S/C30H37ClN4O5/c1-17-19-14-23-28(27(17)19)29(30(38)33-9-6-18(7-10-33)39-13-12-36)32-35(23)16-26(37)34-11-8-24(20-15-22(20)34)40-25-5-3-2-4-21(25)31/h2-5,17-20,22,24,27,36H,6-16H2,1H3/t17-,19+,20?,22?,24?,27?/m1/s1
InChIKeyVTERZSXEYHVOGW-SPZJYHAQSA-N
MW569.10 g/mol
LogP3.12
Rot. Bonds8

About 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (PubChem CID 166808070) has the molecular formula C30H37ClN4O5 and a molecular weight of 569.10 g/mol. Its IUPAC name is 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
PubChem CID166808070
Molecular FormulaC30H37ClN4O5
Molecular Weight569.10 g/mol
Exact Mass568.25
IUPAC Name1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
SMILESC[C@H]1C2c3c(C(=O)N4CCC(OCCO)CC4)nn(CC(=O)N4CCC(Oc5ccccc5Cl)C5CC54)c3C[C@H]21
InChIInChI=1S/C30H37ClN4O5/c1-17-19-14-23-28(27(17)19)29(30(38)33-9-6-18(7-10-33)39-13-12-36)32-35(23)16-26(37)34-11-8-24(20-15-22(20)34)40-25-5-3-2-4-21(25)31/h2-5,17-20,22,24,27,36H,6-16H2,1H3/t17-,19+,20?,22?,24?,27?/m1/s1
InChIKeyVTERZSXEYHVOGW-SPZJYHAQSA-N
XLogP3.12
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.10
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The IUPAC name of 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (CID 166808070) is 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.
What is the SMILES notation for 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The canonical SMILES for 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is C[C@H]1C2c3c(C(=O)N4CCC(OCCO)CC4)nn(CC(=O)N4CCC(Oc5ccccc5Cl)C5CC54)c3C[C@H]21.
What is the InChIKey of 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The InChIKey is VTERZSXEYHVOGW-SPZJYHAQSA-N. The full InChI is InChI=1S/C30H37ClN4O5/c1-17-19-14-23-28(27(17)19)29(30(38)33-9-6-18(7-10-33)39-13-12-36)32-35(23)16-26(37)34-11-8-24(20-15-22(20)34)40-25-5-3-2-4-21(25)31/h2-5,17-20,22,24,27,36H,6-16H2,1H3/t17-,19+,20?,22?,24?,27?/m1/s1.
What are the key properties of 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone has a molecular weight of 569.10 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenoxy)-2-azabicyclo[4.1.0]heptan-2-yl]-2-[(3R,4S)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is sourced from PubChem (CID 166808070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).