(1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C35H40Cl3N5O4 — CID 67148559

IUPAC(1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCCc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C[C@@H]3CNC[C@H]2N3)C2CC2)c(Cl)cn1
InChIInChI=1S/C35H40Cl3N5O4/c1-21-12-28(36)34(29(37)13-21)47-11-10-46-32-8-5-22(16-41-32)27-15-25-17-39-19-31(42-25)33(27)35(44)43(26-6-7-26)20-23-14-24(4-3-9-45-2)40-18-30(23)38/h5,8,12-14,16,18,25-26,31,39,42H,3-4,6-7,9-11,15,17,19-20H2,1-2H3/t25-,31-/m1/s1
InChIKeyPENZPIPIRSRDJU-OOWIMERYSA-N
MW701.09 g/mol
LogP6.06
Rot. Bonds14

About (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 67148559) has the molecular formula C35H40Cl3N5O4 and a molecular weight of 701.09 g/mol. Its IUPAC name is (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID67148559
Molecular FormulaC35H40Cl3N5O4
Molecular Weight701.09 g/mol
Exact Mass699.21
IUPAC Name(1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCCc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C[C@@H]3CNC[C@H]2N3)C2CC2)c(Cl)cn1
InChIInChI=1S/C35H40Cl3N5O4/c1-21-12-28(36)34(29(37)13-21)47-11-10-46-32-8-5-22(16-41-32)27-15-25-17-39-19-31(42-25)33(27)35(44)43(26-6-7-26)20-23-14-24(4-3-9-45-2)40-18-30(23)38/h5,8,12-14,16,18,25-26,31,39,42H,3-4,6-7,9-11,15,17,19-20H2,1-2H3/t25-,31-/m1/s1
InChIKeyPENZPIPIRSRDJU-OOWIMERYSA-N
XLogP6.06
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.09
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 67148559) is (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COCCCc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C[C@@H]3CNC[C@H]2N3)C2CC2)c(Cl)cn1.
What is the InChIKey of (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is PENZPIPIRSRDJU-OOWIMERYSA-N. The full InChI is InChI=1S/C35H40Cl3N5O4/c1-21-12-28(36)34(29(37)13-21)47-11-10-46-32-8-5-22(16-41-32)27-15-25-17-39-19-31(42-25)33(27)35(44)43(26-6-7-26)20-23-14-24(4-3-9-45-2)40-18-30(23)38/h5,8,12-14,16,18,25-26,31,39,42H,3-4,6-7,9-11,15,17,19-20H2,1-2H3/t25-,31-/m1/s1.
What are the key properties of (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 701.09 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 67148559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).