tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate

C27H30N2O6 — CID 54689031

IUPACtert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)c3ccccc3oc2=O)C2CC2)c1
InChIInChI=1S/C27H30N2O6/c1-27(2,3)35-26(33)28-14-13-21(30)29-18-8-6-7-17(15-18)22(16-11-12-16)23-24(31)19-9-4-5-10-20(19)34-25(23)32/h4-10,15-16,22,31H,11-14H2,1-3H3,(H,28,33)(H,29,30)
InChIKeyDCDOBUCYDJKITL-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 54689031) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate
PubChem CID54689031
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Nametert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)c3ccccc3oc2=O)C2CC2)c1
InChIInChI=1S/C27H30N2O6/c1-27(2,3)35-26(33)28-14-13-21(30)29-18-8-6-7-17(15-18)22(16-11-12-16)23-24(31)19-9-4-5-10-20(19)34-25(23)32/h4-10,15-16,22,31H,11-14H2,1-3H3,(H,28,33)(H,29,30)
InChIKeyDCDOBUCYDJKITL-UHFFFAOYSA-N
XLogP4.89
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate (CID 54689031) is tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)c3ccccc3oc2=O)C2CC2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is DCDOBUCYDJKITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-27(2,3)35-26(33)28-14-13-21(30)29-18-8-6-7-17(15-18)22(16-11-12-16)23-24(31)19-9-4-5-10-20(19)34-25(23)32/h4-10,15-16,22,31H,11-14H2,1-3H3,(H,28,33)(H,29,30).
What are the key properties of tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 478.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 54689031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).