2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate

C27H40N6O5S — CID 175591193

IUPAC2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate
SMILESCCCCc1nc2c(N)nc3cc(C)sc3c2n1CC1CCN(C(=O)CCOCCOCCOC(N)=O)CC1
InChIInChI=1S/C27H40N6O5S/c1-3-4-5-21-31-23-24(25-20(30-26(23)28)16-18(2)39-25)33(21)17-19-6-9-32(10-7-19)22(34)8-11-36-12-13-37-14-15-38-27(29)35/h16,19H,3-15,17H2,1-2H3,(H2,28,30)(H2,29,35)
InChIKeyLGCOCSKOIQAMKC-UHFFFAOYSA-N
MW560.72 g/mol
LogP3.64
Rot. Bonds14

About 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate

2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate (PubChem CID 175591193) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate.

Molecular Properties

Compound Name2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate
PubChem CID175591193
Molecular FormulaC27H40N6O5S
Molecular Weight560.72 g/mol
Exact Mass560.28
IUPAC Name2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate
SMILESCCCCc1nc2c(N)nc3cc(C)sc3c2n1CC1CCN(C(=O)CCOCCOCCOC(N)=O)CC1
InChIInChI=1S/C27H40N6O5S/c1-3-4-5-21-31-23-24(25-20(30-26(23)28)16-18(2)39-25)33(21)17-19-6-9-32(10-7-19)22(34)8-11-36-12-13-37-14-15-38-27(29)35/h16,19H,3-15,17H2,1-2H3,(H2,28,30)(H2,29,35)
InChIKeyLGCOCSKOIQAMKC-UHFFFAOYSA-N
XLogP3.64
TPSA147.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate?
The IUPAC name of 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate (CID 175591193) is 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate.
What is the SMILES notation for 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate?
The canonical SMILES for 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate is CCCCc1nc2c(N)nc3cc(C)sc3c2n1CC1CCN(C(=O)CCOCCOCCOC(N)=O)CC1.
What is the InChIKey of 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate?
The InChIKey is LGCOCSKOIQAMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-3-4-5-21-31-23-24(25-20(30-26(23)28)16-18(2)39-25)33(21)17-19-6-9-32(10-7-19)22(34)8-11-36-12-13-37-14-15-38-27(29)35/h16,19H,3-15,17H2,1-2H3,(H2,28,30)(H2,29,35).
What are the key properties of 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate?
2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate has a molecular weight of 560.72 g/mol, XLogP of 3.64, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate is sourced from PubChem (CID 175591193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).