formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

About formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 163340931) has the molecular formula C33H39N5O7 and a molecular weight of 617.70 g/mol. Its IUPAC name is formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Name	formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID	163340931
Molecular Formula	C33H39N5O7
Molecular Weight	617.70 g/mol
Exact Mass	617.28
IUPAC Name	formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILES	O=C1NCCCN(C(=O)c2ccc3ncccc3c2)CCOc2cccc(c2)[C@H]2CN(C(=O)CN3CCOCC3)C[C@H]12.O=CO
InChI	InChI=1S/C32H37N5O5.CH2O2/c38-30(22-35-12-15-41-16-13-35)37-20-27-23-4-1-6-26(19-23)42-17-14-36(11-3-10-34-31(39)28(27)21-37)32(40)25-7-8-29-24(18-25)5-2-9-33-29;2-1-3/h1-2,4-9,18-19,27-28H,3,10-17,20-22H2,(H,34,39);1H,(H,2,3)/t27-,28+;/m1./s1
InChIKey	KMVZTPZDSZGUSO-CNORLSDQSA-N
XLogP	1.85
TPSA	141.61 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 163340931) is formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is O=C1NCCCN(C(=O)c2ccc3ncccc3c2)CCOc2cccc(c2)[C@H]2CN(C(=O)CN3CCOCC3)C[C@H]12.O=CO.

What is the InChIKey of formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is KMVZTPZDSZGUSO-CNORLSDQSA-N. The full InChI is InChI=1S/C32H37N5O5.CH2O2/c38-30(22-35-12-15-41-16-13-35)37-20-27-23-4-1-6-26(19-23)42-17-14-36(11-3-10-34-31(39)28(27)21-37)32(40)25-7-8-29-24(18-25)5-2-9-33-29;2-1-3/h1-2,4-9,18-19,27-28H,3,10-17,20-22H2,(H,34,39);1H,(H,2,3)/t27-,28+;/m1./s1.

What are the key properties of formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 617.70 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 163340931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).