4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide

C29H41ClN4O5 — CID 143102780

IUPAC4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
SMILESCCC1CC12OC1O[C@@H]1CC2NC(O)C1C2CCC(C2)N1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C29H41ClN4O5/c1-5-16-13-29(16)21(12-20-27(38-20)39-29)32-25(36)22-14-6-8-17(10-14)34(22)26(37)23(28(2,3)4)33-24(35)15-7-9-19(31)18(30)11-15/h7,9,11,14,16-17,20-23,25,27,32,36H,5-6,8,10,12-13,31H2,1-4H3,(H,33,35)/t14?,16?,17?,20-,21?,22?,23?,25?,27?,29?/m1/s1
InChIKeySUVJWRXWBDWHFQ-XQLTYDBXSA-N
MW561.12 g/mol
LogP3.04
Rot. Bonds7

About 4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide

4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (PubChem CID 143102780) has the molecular formula C29H41ClN4O5 and a molecular weight of 561.12 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
PubChem CID143102780
Molecular FormulaC29H41ClN4O5
Molecular Weight561.12 g/mol
Exact Mass560.28
IUPAC Name4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
SMILESCCC1CC12OC1O[C@@H]1CC2NC(O)C1C2CCC(C2)N1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C29H41ClN4O5/c1-5-16-13-29(16)21(12-20-27(38-20)39-29)32-25(36)22-14-6-8-17(10-14)34(22)26(37)23(28(2,3)4)33-24(35)15-7-9-19(31)18(30)11-15/h7,9,11,14,16-17,20-23,25,27,32,36H,5-6,8,10,12-13,31H2,1-4H3,(H,33,35)/t14?,16?,17?,20-,21?,22?,23?,25?,27?,29?/m1/s1
InChIKeySUVJWRXWBDWHFQ-XQLTYDBXSA-N
XLogP3.04
TPSA129.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.12
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (CID 143102780) is 4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is CCC1CC12OC1O[C@@H]1CC2NC(O)C1C2CCC(C2)N1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C.
What is the InChIKey of 4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SUVJWRXWBDWHFQ-XQLTYDBXSA-N. The full InChI is InChI=1S/C29H41ClN4O5/c1-5-16-13-29(16)21(12-20-27(38-20)39-29)32-25(36)22-14-6-8-17(10-14)34(22)26(37)23(28(2,3)4)33-24(35)15-7-9-19(31)18(30)11-15/h7,9,11,14,16-17,20-23,25,27,32,36H,5-6,8,10,12-13,31H2,1-4H3,(H,33,35)/t14?,16?,17?,20-,21?,22?,23?,25?,27?,29?/m1/s1.
What are the key properties of 4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?
4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide has a molecular weight of 561.12 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-[1-[3-[[[(6R)-2'-ethylspiro[2,7-dioxabicyclo[4.1.0]heptane-3,1'-cyclopropane]-4-yl]amino]-hydroxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 143102780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).