(8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C22H26N4O4 — CID 16681834

IUPAC(8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1
InChIInChI=1S/C22H26N4O4/c1-3-5-10-20(28)26-14-22(13-18(26)21(23)29)12-17(25-30-22)15-8-6-9-16(11-15)24-19(27)7-4-2/h4-11,18H,3,12-14H2,1-2H3,(H2,23,29)(H,24,27)/b7-4-,10-5+/t18-,22?/m1/s1
InChIKeyQRFJLVJCGNHDMW-GIVAFFFISA-N
MW410.47 g/mol
LogP2.12
Rot. Bonds6

About (8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681834) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID16681834
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1
InChIInChI=1S/C22H26N4O4/c1-3-5-10-20(28)26-14-22(13-18(26)21(23)29)12-17(25-30-22)15-8-6-9-16(11-15)24-19(27)7-4-2/h4-11,18H,3,12-14H2,1-2H3,(H2,23,29)(H,24,27)/b7-4-,10-5+/t18-,22?/m1/s1
InChIKeyQRFJLVJCGNHDMW-GIVAFFFISA-N
XLogP2.12
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681834) is (8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1.
What is the InChIKey of (8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is QRFJLVJCGNHDMW-GIVAFFFISA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-5-10-20(28)26-14-22(13-18(26)21(23)29)12-17(25-30-22)15-8-6-9-16(11-15)24-19(27)7-4-2/h4-11,18H,3,12-14H2,1-2H3,(H2,23,29)(H,24,27)/b7-4-,10-5+/t18-,22?/m1/s1.
What are the key properties of (8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).