(15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one

C33H34N4O2 — CID 58102515

IUPAC(15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one
SMILESO=C1CCc2cccc(c2)-c2ccnc(n2)Cc2ccc(N3CCOCC3)c(c2)CN[C@H]1Cc1ccccc1
InChIInChI=1S/C33H34N4O2/c38-32-12-10-25-7-4-8-27(19-25)29-13-14-34-33(36-29)22-26-9-11-31(37-15-17-39-18-16-37)28(20-26)23-35-30(32)21-24-5-2-1-3-6-24/h1-9,11,13-14,19-20,30,35H,10,12,15-18,21-23H2/t30-/m0/s1
InChIKeyJTUIBZXSDYRFHE-PMERELPUSA-N
MW518.66 g/mol
LogP4.79
Rot. Bonds3

About (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one

(15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one (PubChem CID 58102515) has the molecular formula C33H34N4O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one.

Molecular Properties

Compound Name(15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one
PubChem CID58102515
Molecular FormulaC33H34N4O2
Molecular Weight518.66 g/mol
Exact Mass518.27
IUPAC Name(15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one
SMILESO=C1CCc2cccc(c2)-c2ccnc(n2)Cc2ccc(N3CCOCC3)c(c2)CN[C@H]1Cc1ccccc1
InChIInChI=1S/C33H34N4O2/c38-32-12-10-25-7-4-8-27(19-25)29-13-14-34-33(36-29)22-26-9-11-31(37-15-17-39-18-16-37)28(20-26)23-35-30(32)21-24-5-2-1-3-6-24/h1-9,11,13-14,19-20,30,35H,10,12,15-18,21-23H2/t30-/m0/s1
InChIKeyJTUIBZXSDYRFHE-PMERELPUSA-N
XLogP4.79
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one with MolForge

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Related Compounds

(15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one
CID 58102686
(16S)-16-methyl-11-morpholin-4-yl-5,7,14,17,26-pentazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8(25),9,11,20(24),21-nonaen-15-one
CID 58102629
(15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one
CID 70804560
17-methoxy-4-morpholin-4-yl-1,10,20,27,33-pentazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3,5,7(34),9,11,13(33),14(32),15,17-nonaen-25-one
CID 58102618
(17R,19S)-17-[(2-methylpropan-2-yl)oxy]-5,15,28-triazapentacyclo[21.3.1.12,6.08,13.015,19]octacosa-1(26),2(28),3,5,8,10,12,23(27),24-nonaen-20-one
CID 123435922
(18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide
CID 58102580
(18R)-23-methyl-10-morpholin-4-yl-5,14,23,31-tetrazapentacyclo[23.2.2.12,6.18,12.014,18]hentriaconta-1(28),2(31),3,5,8(30),9,11,25(29),26-nonaen-19-one
CID 58102573
1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 143861762
2-[4-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl)piperazin-1-yl]ethanol
CID 73346757
4-morpholin-4-yl-3-phenyl-1H-pyridazin-6-one
CID 3770299
(4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione
CID 11547343
(16E)-11-morpholin-4-yl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16750251

Frequently Asked Questions

What is the IUPAC name of (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one?
The IUPAC name of (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one (CID 58102515) is (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one.
What is the SMILES notation for (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one?
The canonical SMILES for (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one is O=C1CCc2cccc(c2)-c2ccnc(n2)Cc2ccc(N3CCOCC3)c(c2)CN[C@H]1Cc1ccccc1.
What is the InChIKey of (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one?
The InChIKey is JTUIBZXSDYRFHE-PMERELPUSA-N. The full InChI is InChI=1S/C33H34N4O2/c38-32-12-10-25-7-4-8-27(19-25)29-13-14-34-33(36-29)22-26-9-11-31(37-15-17-39-18-16-37)28(20-26)23-35-30(32)21-24-5-2-1-3-6-24/h1-9,11,13-14,19-20,30,35H,10,12,15-18,21-23H2/t30-/m0/s1.
What are the key properties of (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one?
(15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one has a molecular weight of 518.66 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one is sourced from PubChem (CID 58102515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).