(3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide

C33H39Cl3N4O5 — CID 24743329

IUPAC(3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
SMILESCOCCCC12NC=C(Cl)C(CN(C(=O)[C@H]3CNCC[C@@H]3c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C3CC3)=C1O2
InChIInChI=1S/C33H39Cl3N4O5/c1-20-14-26(34)30(27(35)15-20)44-13-12-43-29-7-4-21(16-38-29)23-8-10-37-17-24(23)32(41)40(22-5-6-22)19-25-28(36)18-39-33(31(25)45-33)9-3-11-42-2/h4,7,14-16,18,22-24,37,39H,3,5-6,8-13,17,19H2,1-2H3/t23-,24+,33?/m1/s1
InChIKeyAQEFDCQOIIVUDX-CRXWSIEXSA-N
MW678.06 g/mol
LogP5.93
Rot. Bonds14

About (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide

(3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 24743329) has the molecular formula C33H39Cl3N4O5 and a molecular weight of 678.06 g/mol. Its IUPAC name is (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
PubChem CID24743329
Molecular FormulaC33H39Cl3N4O5
Molecular Weight678.06 g/mol
Exact Mass676.20
IUPAC Name(3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
SMILESCOCCCC12NC=C(Cl)C(CN(C(=O)[C@H]3CNCC[C@@H]3c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C3CC3)=C1O2
InChIInChI=1S/C33H39Cl3N4O5/c1-20-14-26(34)30(27(35)15-20)44-13-12-43-29-7-4-21(16-38-29)23-8-10-37-17-24(23)32(41)40(22-5-6-22)19-25-28(36)18-39-33(31(25)45-33)9-3-11-42-2/h4,7,14-16,18,22-24,37,39H,3,5-6,8-13,17,19H2,1-2H3/t23-,24+,33?/m1/s1
InChIKeyAQEFDCQOIIVUDX-CRXWSIEXSA-N
XLogP5.93
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.06
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide (CID 24743329) is (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide is COCCCC12NC=C(Cl)C(CN(C(=O)[C@H]3CNCC[C@@H]3c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C3CC3)=C1O2.
What is the InChIKey of (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?
The InChIKey is AQEFDCQOIIVUDX-CRXWSIEXSA-N. The full InChI is InChI=1S/C33H39Cl3N4O5/c1-20-14-26(34)30(27(35)15-20)44-13-12-43-29-7-4-21(16-38-29)23-8-10-37-17-24(23)32(41)40(22-5-6-22)19-25-28(36)18-39-33(31(25)45-33)9-3-11-42-2/h4,7,14-16,18,22-24,37,39H,3,5-6,8-13,17,19H2,1-2H3/t23-,24+,33?/m1/s1.
What are the key properties of (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?
(3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 678.06 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 24743329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).