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

C29H29ClN6O6 — CID 129102003

IUPACmethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)N1CC[C@@]3(C1)OC(=O)Nc1ccc(Cl)cc13)c1ncc-2[nH]1
InChIInChI=1S/C29H29ClN6O6/c1-41-27(39)32-17-7-8-18-22(13-17)33-24(37)5-3-2-4-19(25-31-14-23(18)34-25)26(38)36-11-10-29(15-36)20-12-16(30)6-9-21(20)35-28(40)42-29/h6-9,12-14,19H,2-5,10-11,15H2,1H3,(H,31,34)(H,32,39)(H,33,37)(H,35,40)/t19?,29-/m0/s1
InChIKeySNRUSNVYVLWGCD-NEFVBLPJSA-N
MW593.04 g/mol
LogP5.19
Rot. Bonds2

About 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

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 (PubChem CID 129102003) has the molecular formula C29H29ClN6O6 and a molecular weight of 593.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID129102003
Molecular FormulaC29H29ClN6O6
Molecular Weight593.04 g/mol
Exact Mass592.18
IUPAC Namemethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)N1CC[C@@]3(C1)OC(=O)Nc1ccc(Cl)cc13)c1ncc-2[nH]1
InChIInChI=1S/C29H29ClN6O6/c1-41-27(39)32-17-7-8-18-22(13-17)33-24(37)5-3-2-4-19(25-31-14-23(18)34-25)26(38)36-11-10-29(15-36)20-12-16(30)6-9-21(20)35-28(40)42-29/h6-9,12-14,19H,2-5,10-11,15H2,1H3,(H,31,34)(H,32,39)(H,33,37)(H,35,40)/t19?,29-/m0/s1
InChIKeySNRUSNVYVLWGCD-NEFVBLPJSA-N
XLogP5.19
TPSA154.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)N1CC[C@@]3(C1)OC(=O)Nc1ccc(Cl)cc13)c1ncc-2[nH]1.
What is the InChIKey of 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?
The InChIKey is SNRUSNVYVLWGCD-NEFVBLPJSA-N. The full InChI is InChI=1S/C29H29ClN6O6/c1-41-27(39)32-17-7-8-18-22(13-17)33-24(37)5-3-2-4-19(25-31-14-23(18)34-25)26(38)36-11-10-29(15-36)20-12-16(30)6-9-21(20)35-28(40)42-29/h6-9,12-14,19H,2-5,10-11,15H2,1H3,(H,31,34)(H,32,39)(H,33,37)(H,35,40)/t19?,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 593.04 g/mol, XLogP of 5.19, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129102003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).