(9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride

C18H26ClN5O — CID 118277753

IUPAC(9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride
SMILESCC(C)[C@@H]1CCC[C@H](N)c2cc(ccn2)-c2c(cnn2C)NC1=O.Cl
InChIInChI=1S/C18H25N5O.ClH/c1-11(2)13-5-4-6-14(19)15-9-12(7-8-20-15)17-16(22-18(13)24)10-21-23(17)3;/h7-11,13-14H,4-6,19H2,1-3H3,(H,22,24);1H/t13-,14-;/m0./s1
InChIKeyMGSOVLYRZCUYMJ-IODNYQNNSA-N
MW363.89 g/mol
LogP3.30
Rot. Bonds1

About (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride

(9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride (PubChem CID 118277753) has the molecular formula C18H26ClN5O and a molecular weight of 363.89 g/mol. Its IUPAC name is (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride.

Molecular Properties

Compound Name(9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride
PubChem CID118277753
Molecular FormulaC18H26ClN5O
Molecular Weight363.89 g/mol
Exact Mass363.18
IUPAC Name(9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride
SMILESCC(C)[C@@H]1CCC[C@H](N)c2cc(ccn2)-c2c(cnn2C)NC1=O.Cl
InChIInChI=1S/C18H25N5O.ClH/c1-11(2)13-5-4-6-14(19)15-9-12(7-8-20-15)17-16(22-18(13)24)10-21-23(17)3;/h7-11,13-14H,4-6,19H2,1-3H3,(H,22,24);1H/t13-,14-;/m0./s1
InChIKeyMGSOVLYRZCUYMJ-IODNYQNNSA-N
XLogP3.30
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride?
The IUPAC name of (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride (CID 118277753) is (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride.
What is the SMILES notation for (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride?
The canonical SMILES for (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride is CC(C)[C@@H]1CCC[C@H](N)c2cc(ccn2)-c2c(cnn2C)NC1=O.Cl.
What is the InChIKey of (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride?
The InChIKey is MGSOVLYRZCUYMJ-IODNYQNNSA-N. The full InChI is InChI=1S/C18H25N5O.ClH/c1-11(2)13-5-4-6-14(19)15-9-12(7-8-20-15)17-16(22-18(13)24)10-21-23(17)3;/h7-11,13-14H,4-6,19H2,1-3H3,(H,22,24);1H/t13-,14-;/m0./s1.
What are the key properties of (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride?
(9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride has a molecular weight of 363.89 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S)-13-amino-3-methyl-9-propan-2-yl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;hydrochloride is sourced from PubChem (CID 118277753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).