(5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin

C19H22N4 — CID 6438343

IUPAC(5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin
SMILESC1=C2/CCC(=N2)/C=C2/CC/C(=C/C3=NC(CC3)C3CCC/1=N3)N2
InChIInChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-20H,1-8H2/b12-9-,14-10-,15-11-
InChIKeyPXOPDYTVWWQZEK-DPQCFBEESA-N
MW306.41 g/mol
LogP3.48
Rot. Bonds

About (5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin

(5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin (PubChem CID 6438343) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is (5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin.

Molecular Properties

Compound Name(5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin
PubChem CID6438343
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name(5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin
SMILESC1=C2/CCC(=N2)/C=C2/CC/C(=C/C3=NC(CC3)C3CCC/1=N3)N2
InChIInChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-20H,1-8H2/b12-9-,14-10-,15-11-
InChIKeyPXOPDYTVWWQZEK-DPQCFBEESA-N
XLogP3.48
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin?
The IUPAC name of (5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin (CID 6438343) is (5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin.
What is the SMILES notation for (5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin?
The canonical SMILES for (5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin is C1=C2/CCC(=N2)/C=C2/CC/C(=C/C3=NC(CC3)C3CCC/1=N3)N2.
What is the InChIKey of (5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin?
The InChIKey is PXOPDYTVWWQZEK-DPQCFBEESA-N. The full InChI is InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-20H,1-8H2/b12-9-,14-10-,15-11-.
What are the key properties of (5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin?
(5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin has a molecular weight of 306.41 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z,14Z)-2,3,7,8,12,13,17,18,19,22-decahydro-1H-corrin is sourced from PubChem (CID 6438343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).