N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide

C40H48ClN5O5 — CID 44601702

IUPACN-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
SMILESCC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C40H48ClN5O5/c1-2-40-31(37(49)44-9-11-45(12-10-44)38(50)33-4-3-13-51-33)17-27(18-34(47)42-23-39-20-24-14-25(21-39)16-26(15-24)22-39)36(48)46(40)8-7-29-30-19-28(41)5-6-32(30)43-35(29)40/h3-6,13,19,24-27,31,43H,2,7-12,14-18,20-23H2,1H3,(H,42,47)/t24?,25?,26?,27-,31-,39?,40+/m1/s1
InChIKeyDZMHPRUOJNZDPF-WREYYAGQSA-N
MW714.31 g/mol
LogP5.75
Rot. Bonds7

About N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide

N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide (PubChem CID 44601702) has the molecular formula C40H48ClN5O5 and a molecular weight of 714.31 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
PubChem CID44601702
Molecular FormulaC40H48ClN5O5
Molecular Weight714.31 g/mol
Exact Mass713.33
IUPAC NameN-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
SMILESCC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C40H48ClN5O5/c1-2-40-31(37(49)44-9-11-45(12-10-44)38(50)33-4-3-13-51-33)17-27(18-34(47)42-23-39-20-24-14-25(21-39)16-26(15-24)22-39)36(48)46(40)8-7-29-30-19-28(41)5-6-32(30)43-35(29)40/h3-6,13,19,24-27,31,43H,2,7-12,14-18,20-23H2,1H3,(H,42,47)/t24?,25?,26?,27-,31-,39?,40+/m1/s1
InChIKeyDZMHPRUOJNZDPF-WREYYAGQSA-N
XLogP5.75
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.31
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide (CID 44601702) is N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide is CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide?
The InChIKey is DZMHPRUOJNZDPF-WREYYAGQSA-N. The full InChI is InChI=1S/C40H48ClN5O5/c1-2-40-31(37(49)44-9-11-45(12-10-44)38(50)33-4-3-13-51-33)17-27(18-34(47)42-23-39-20-24-14-25(21-39)16-26(15-24)22-39)36(48)46(40)8-7-29-30-19-28(41)5-6-32(30)43-35(29)40/h3-6,13,19,24-27,31,43H,2,7-12,14-18,20-23H2,1H3,(H,42,47)/t24?,25?,26?,27-,31-,39?,40+/m1/s1.
What are the key properties of N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide?
N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide has a molecular weight of 714.31 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-9-chloro-12b-ethyl-1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide is sourced from PubChem (CID 44601702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).