[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium

C26H29N6O4+ — CID 138403319

IUPAC[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](N1Cc3cc(C[NH3+])ccc3C1=O)c1ncc-2[nH]1
InChIInChI=1S/C26H28N6O4/c1-36-26(35)29-17-7-9-19-20(11-17)30-23(33)5-3-2-4-22(24-28-13-21(19)31-24)32-14-16-10-15(12-27)6-8-18(16)25(32)34/h6-11,13,22H,2-5,12,14,27H2,1H3,(H,28,31)(H,29,35)(H,30,33)/p+1/t22-/m0/s1
InChIKeyRXDJWWIYBGPQTF-QFIPXVFZSA-O
MW489.56 g/mol
LogP3.21
Rot. Bonds3

About [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium

[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium (PubChem CID 138403319) has the molecular formula C26H29N6O4+ and a molecular weight of 489.56 g/mol. Its IUPAC name is [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium.

Molecular Properties

Compound Name[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium
PubChem CID138403319
Molecular FormulaC26H29N6O4+
Molecular Weight489.56 g/mol
Exact Mass489.22
IUPAC Name[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](N1Cc3cc(C[NH3+])ccc3C1=O)c1ncc-2[nH]1
InChIInChI=1S/C26H28N6O4/c1-36-26(35)29-17-7-9-19-20(11-17)30-23(33)5-3-2-4-22(24-28-13-21(19)31-24)32-14-16-10-15(12-27)6-8-18(16)25(32)34/h6-11,13,22H,2-5,12,14,27H2,1H3,(H,28,31)(H,29,35)(H,30,33)/p+1/t22-/m0/s1
InChIKeyRXDJWWIYBGPQTF-QFIPXVFZSA-O
XLogP3.21
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium with MolForge

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Related Compounds

methyl N-[14-[4-(3-chloro-2,6-difluorophenyl)-2,3-dioxopiperazin-1-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 78055914
ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 129101944
methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71260443
methyl N-[(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 118153114
methyl N-[(14S)-14-amino-11-methyl-9-oxo-8,11,16,18-tetrazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155028996
methyl N-[(10R,14S)-10,14-diamino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 138526392
methyl N-[(15S)-15-amino-11-hydroxy-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 155029011
methyl 15-(methoxycarbonylamino)-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-9-carboxylate
CID 140812828
methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 155528151
14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
CID 145303852
methyl N-[14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 129102003
methyl N-[(12E)-15-[4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 138526337

Frequently Asked Questions

What is the IUPAC name of [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium?
The IUPAC name of [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium (CID 138403319) is [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium.
What is the SMILES notation for [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium?
The canonical SMILES for [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](N1Cc3cc(C[NH3+])ccc3C1=O)c1ncc-2[nH]1.
What is the InChIKey of [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium?
The InChIKey is RXDJWWIYBGPQTF-QFIPXVFZSA-O. The full InChI is InChI=1S/C26H28N6O4/c1-36-26(35)29-17-7-9-19-20(11-17)30-23(33)5-3-2-4-22(24-28-13-21(19)31-24)32-14-16-10-15(12-27)6-8-18(16)25(32)34/h6-11,13,22H,2-5,12,14,27H2,1H3,(H,28,31)(H,29,35)(H,30,33)/p+1/t22-/m0/s1.
What are the key properties of [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium?
[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium has a molecular weight of 489.56 g/mol, XLogP of 3.21, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium is sourced from PubChem (CID 138403319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).