(9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C21H27N5O2 — CID 71095893

IUPAC(9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCCC(CCc1cccnc1N)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H27N5O2/c1-2-14(9-8-13-5-4-11-23-20(13)22)24-17-10-12-26-18-15(19(17)27)6-3-7-16(18)25-21(26)28/h3-7,11,14,17,19,24,27H,2,8-10,12H2,1H3,(H2,22,23)(H,25,28)/t14?,17-,19-/m1/s1
InChIKeyWAJIWDKZGGVZDH-POWSATBFSA-N
MW381.48 g/mol
LogP2.11
Rot. Bonds6

About (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

(9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 71095893) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name(9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID71095893
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCCC(CCc1cccnc1N)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H27N5O2/c1-2-14(9-8-13-5-4-11-23-20(13)22)24-17-10-12-26-18-15(19(17)27)6-3-7-16(18)25-21(26)28/h3-7,11,14,17,19,24,27H,2,8-10,12H2,1H3,(H2,22,23)(H,25,28)/t14?,17-,19-/m1/s1
InChIKeyWAJIWDKZGGVZDH-POWSATBFSA-N
XLogP2.11
TPSA108.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 71095893) is (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is CCC(CCc1cccnc1N)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is WAJIWDKZGGVZDH-POWSATBFSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-14(9-8-13-5-4-11-23-20(13)22)24-17-10-12-26-18-15(19(17)27)6-3-7-16(18)25-21(26)28/h3-7,11,14,17,19,24,27H,2,8-10,12H2,1H3,(H2,22,23)(H,25,28)/t14?,17-,19-/m1/s1.
What are the key properties of (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
(9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 381.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 71095893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).