(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid

C26H27N3O3 — CID 175017584

IUPAC(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid
SMILESC=Cc1ccc2cc([C@]3(N)C(N)c4cc(C(=O)O)cc5c4C3CCO5)n(CC3CC3)c2c1
InChIInChI=1S/C26H27N3O3/c1-2-14-5-6-16-12-22(29(20(16)9-14)13-15-3-4-15)26(28)19-7-8-32-21-11-17(25(30)31)10-18(23(19)21)24(26)27/h2,5-6,9-12,15,19,24H,1,3-4,7-8,13,27-28H2,(H,30,31)/t19?,24?,26-/m0/s1
InChIKeyNHIHGIGBHQFKBT-CQBJEZNJSA-N
MW429.52 g/mol
LogP4.13
Rot. Bonds5

About (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid

(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid (PubChem CID 175017584) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid.

Molecular Properties

Compound Name(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid
PubChem CID175017584
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid
SMILESC=Cc1ccc2cc([C@]3(N)C(N)c4cc(C(=O)O)cc5c4C3CCO5)n(CC3CC3)c2c1
InChIInChI=1S/C26H27N3O3/c1-2-14-5-6-16-12-22(29(20(16)9-14)13-15-3-4-15)26(28)19-7-8-32-21-11-17(25(30)31)10-18(23(19)21)24(26)27/h2,5-6,9-12,15,19,24H,1,3-4,7-8,13,27-28H2,(H,30,31)/t19?,24?,26-/m0/s1
InChIKeyNHIHGIGBHQFKBT-CQBJEZNJSA-N
XLogP4.13
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid?
The IUPAC name of (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid (CID 175017584) is (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid.
What is the SMILES notation for (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid?
The canonical SMILES for (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid is C=Cc1ccc2cc([C@]3(N)C(N)c4cc(C(=O)O)cc5c4C3CCO5)n(CC3CC3)c2c1.
What is the InChIKey of (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid?
The InChIKey is NHIHGIGBHQFKBT-CQBJEZNJSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-2-14-5-6-16-12-22(29(20(16)9-14)13-15-3-4-15)26(28)19-7-8-32-21-11-17(25(30)31)10-18(23(19)21)24(26)27/h2,5-6,9-12,15,19,24H,1,3-4,7-8,13,27-28H2,(H,30,31)/t19?,24?,26-/m0/s1.
What are the key properties of (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid?
(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid is sourced from PubChem (CID 175017584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).