(4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione

C27H34N4O5 — CID 146177268

IUPAC(4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILESCOc1cccc2c1C(=O)N1C(CN(CC3CCNCC3)C(=O)[C@@H]1CC(C)C)N2C(=O)c1ccco1
InChIInChI=1S/C27H34N4O5/c1-17(2)14-20-25(32)29(15-18-9-11-28-12-10-18)16-23-30(26(33)22-8-5-13-36-22)19-6-4-7-21(35-3)24(19)27(34)31(20)23/h4-8,13,17-18,20,23,28H,9-12,14-16H2,1-3H3/t20-,23?/m0/s1
InChIKeyOHOSNIVLELSEJT-AJZOCDQUSA-N
MW494.59 g/mol
LogP2.97
Rot. Bonds6

About (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione

(4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (PubChem CID 146177268) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name(4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
PubChem CID146177268
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name(4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILESCOc1cccc2c1C(=O)N1C(CN(CC3CCNCC3)C(=O)[C@@H]1CC(C)C)N2C(=O)c1ccco1
InChIInChI=1S/C27H34N4O5/c1-17(2)14-20-25(32)29(15-18-9-11-28-12-10-18)16-23-30(26(33)22-8-5-13-36-22)19-6-4-7-21(35-3)24(19)27(34)31(20)23/h4-8,13,17-18,20,23,28H,9-12,14-16H2,1-3H3/t20-,23?/m0/s1
InChIKeyOHOSNIVLELSEJT-AJZOCDQUSA-N
XLogP2.97
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione with MolForge

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Related Compounds

(2R,5S)-1-(furan-2-carbonyl)-2,5-bis(2-methylpropyl)-7-(piperidin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 171564315
1-(furan-2-carbonyl)-2-(2-methylpropyl)-7-(piperidin-4-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 171564361
N-[(3S,7R)-1-(furan-2-carbonyl)-8-methylidene-7-(2-methylpropyl)-4-oxo-9-(piperidin-4-ylmethyl)-2,3,6,7,10,10a-hexahydropyrimido[1,2-a][1,4]diazepin-3-yl]-3-methylbutanamide
CID 159947104
4-(furan-2-carbonyl)-1-(2-methoxyphenyl)-3-methylpiperazin-2-one
CID 24716235
furan-2-yl-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 82243423
N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-methyl-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 124514172
piperidin-4-ylmethyl furan-2-carboxylate
CID 53410145
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152152
1-(furan-2-carbonyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829633
3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170355884
4-(furan-2-carbonyl)-1-(2-methoxy-5-methylphenyl)-3-methylpiperazin-2-one
CID 24716365
N-ethyl-N-(piperidin-4-ylmethyl)furan-2-carboxamide
CID 79720984

Frequently Asked Questions

What is the IUPAC name of (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The IUPAC name of (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (CID 146177268) is (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione.
What is the SMILES notation for (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The canonical SMILES for (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione is COc1cccc2c1C(=O)N1C(CN(CC3CCNCC3)C(=O)[C@@H]1CC(C)C)N2C(=O)c1ccco1.
What is the InChIKey of (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The InChIKey is OHOSNIVLELSEJT-AJZOCDQUSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-17(2)14-20-25(32)29(15-18-9-11-28-12-10-18)16-23-30(26(33)22-8-5-13-36-22)19-6-4-7-21(35-3)24(19)27(34)31(20)23/h4-8,13,17-18,20,23,28H,9-12,14-16H2,1-3H3/t20-,23?/m0/s1.
What are the key properties of (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
(4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione has a molecular weight of 494.59 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-11-(furan-2-carbonyl)-7-methoxy-4-(2-methylpropyl)-2-(piperidin-4-ylmethyl)-4,11a-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione is sourced from PubChem (CID 146177268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).