methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C19H26N6O2 — CID 155028984

IUPACmethyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESC/N=C/c1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NCCCCC[C@@H]2N
InChIInChI=1S/C19H26N6O2/c1-21-11-16-17-13-8-7-12(23-19(26)27-2)10-15(13)22-9-5-3-4-6-14(20)18(24-16)25-17/h7-8,10-11,14,22H,3-6,9,20H2,1-2H3,(H,23,26)(H,24,25)/b21-11+/t14-/m0/s1
InChIKeyFZHRFUVQESUWEP-FVUPAENESA-N
MW370.46 g/mol
LogP3.29
Rot. Bonds2

About methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 155028984) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
PubChem CID155028984
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Namemethyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESC/N=C/c1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NCCCCC[C@@H]2N
InChIInChI=1S/C19H26N6O2/c1-21-11-16-17-13-8-7-12(23-19(26)27-2)10-15(13)22-9-5-3-4-6-14(20)18(24-16)25-17/h7-8,10-11,14,22H,3-6,9,20H2,1-2H3,(H,23,26)(H,24,25)/b21-11+/t14-/m0/s1
InChIKeyFZHRFUVQESUWEP-FVUPAENESA-N
XLogP3.29
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate with MolForge

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Related Compounds

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-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methanimidoyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 137285167
methyl N-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 77408275
methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate
CID 156631699
methyl N-[(9S,14S)-14-amino-9-(4-methyl-1,3-thiazol-2-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 156631718
methyl N-(15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl)carbamate
CID 66743658
oxetan-3-yl (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
CID 155029143
methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155028925
methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
CID 149479748
methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155029024
methyl N-[(9R,14S)-14-amino-17-cyano-9-(3-hydroxy-3-methylazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155029214
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 155028984) is methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is C/N=C/c1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NCCCCC[C@@H]2N.
What is the InChIKey of methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The InChIKey is FZHRFUVQESUWEP-FVUPAENESA-N. The full InChI is InChI=1S/C19H26N6O2/c1-21-11-16-17-13-8-7-12(23-19(26)27-2)10-15(13)22-9-5-3-4-6-14(20)18(24-16)25-17/h7-8,10-11,14,22H,3-6,9,20H2,1-2H3,(H,23,26)(H,24,25)/b21-11+/t14-/m0/s1.
What are the key properties of methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 370.46 g/mol, XLogP of 3.29, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-amino-17-(methyliminomethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 155028984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).