tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate

C27H37N5O3S — CID 14406778

IUPACtert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate
SMILESCCN(CC)CCn1nc2c3c(c(NCCNC(=O)OC(C)(C)C)ccc31)Sc1cc(OC)ccc1-2
InChIInChI=1S/C27H37N5O3S/c1-7-31(8-2)15-16-32-21-12-11-20(28-13-14-29-26(33)35-27(3,4)5)25-23(21)24(30-32)19-10-9-18(34-6)17-22(19)36-25/h9-12,17,28H,7-8,13-16H2,1-6H3,(H,29,33)
InChIKeyHCQMHUPTZKKUAH-UHFFFAOYSA-N
MW511.69 g/mol
LogP5.45
Rot. Bonds10

About tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate (PubChem CID 14406778) has the molecular formula C27H37N5O3S and a molecular weight of 511.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate
PubChem CID14406778
Molecular FormulaC27H37N5O3S
Molecular Weight511.69 g/mol
Exact Mass511.26
IUPAC Nametert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate
SMILESCCN(CC)CCn1nc2c3c(c(NCCNC(=O)OC(C)(C)C)ccc31)Sc1cc(OC)ccc1-2
InChIInChI=1S/C27H37N5O3S/c1-7-31(8-2)15-16-32-21-12-11-20(28-13-14-29-26(33)35-27(3,4)5)25-23(21)24(30-32)19-10-9-18(34-6)17-22(19)36-25/h9-12,17,28H,7-8,13-16H2,1-6H3,(H,29,33)
InChIKeyHCQMHUPTZKKUAH-UHFFFAOYSA-N
XLogP5.45
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate (CID 14406778) is tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate is CCN(CC)CCn1nc2c3c(c(NCCNC(=O)OC(C)(C)C)ccc31)Sc1cc(OC)ccc1-2.
What is the InChIKey of tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate?
The InChIKey is HCQMHUPTZKKUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3S/c1-7-31(8-2)15-16-32-21-12-11-20(28-13-14-29-26(33)35-27(3,4)5)25-23(21)24(30-32)19-10-9-18(34-6)17-22(19)36-25/h9-12,17,28H,7-8,13-16H2,1-6H3,(H,29,33).
What are the key properties of tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate has a molecular weight of 511.69 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[14-[2-(diethylamino)ethyl]-5-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate is sourced from PubChem (CID 14406778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).