N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide

C29H36Cl2IN5O4 — CID 89026628

IUPACN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
SMILESCN(C)[C@H](I)COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CC3(COC3)C2)CC1
InChIInChI=1S/C29H36Cl2IN5O4/c1-35(2)25(32)14-41-24-4-3-9-33-26(24)19-7-10-36(11-8-19)27(38)23(12-20-5-6-21(30)13-22(20)31)34-28(39)37-15-29(16-37)17-40-18-29/h3-6,9,13,19,23,25H,7-8,10-12,14-18H2,1-2H3,(H,34,39)/t23-,25+/m1/s1
InChIKeyJJAORYSTQLCRCK-NOZRDPDXSA-N
MW716.45 g/mol
LogP4.45
Rot. Bonds9

About N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 89026628) has the molecular formula C29H36Cl2IN5O4 and a molecular weight of 716.45 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
PubChem CID89026628
Molecular FormulaC29H36Cl2IN5O4
Molecular Weight716.45 g/mol
Exact Mass715.12
IUPAC NameN-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
SMILESCN(C)[C@H](I)COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CC3(COC3)C2)CC1
InChIInChI=1S/C29H36Cl2IN5O4/c1-35(2)25(32)14-41-24-4-3-9-33-26(24)19-7-10-36(11-8-19)27(38)23(12-20-5-6-21(30)13-22(20)31)34-28(39)37-15-29(16-37)17-40-18-29/h3-6,9,13,19,23,25H,7-8,10-12,14-18H2,1-2H3,(H,34,39)/t23-,25+/m1/s1
InChIKeyJJAORYSTQLCRCK-NOZRDPDXSA-N
XLogP4.45
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide (CID 89026628) is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is CN(C)[C@H](I)COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CC3(COC3)C2)CC1.
What is the InChIKey of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is JJAORYSTQLCRCK-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H36Cl2IN5O4/c1-35(2)25(32)14-41-24-4-3-9-33-26(24)19-7-10-36(11-8-19)27(38)23(12-20-5-6-21(30)13-22(20)31)34-28(39)37-15-29(16-37)17-40-18-29/h3-6,9,13,19,23,25H,7-8,10-12,14-18H2,1-2H3,(H,34,39)/t23-,25+/m1/s1.
What are the key properties of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide?
N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 716.45 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)-2-iodoethoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 89026628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).