(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

C21H22N4O2 — CID 124816470

IUPAC(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESCc1ccc(C(=O)N2Cc3cccn3C[C@H](OCc3cccnc3)C2)cn1
InChIInChI=1S/C21H22N4O2/c1-16-6-7-18(11-23-16)21(26)25-12-19-5-3-9-24(19)13-20(14-25)27-15-17-4-2-8-22-10-17/h2-11,20H,12-15H2,1H3/t20-/m0/s1
InChIKeySKMADQPRSBOBLV-FQEVSTJZSA-N
MW362.43 g/mol
LogP2.83
Rot. Bonds4

About (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (PubChem CID 124816470) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
PubChem CID124816470
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESCc1ccc(C(=O)N2Cc3cccn3C[C@H](OCc3cccnc3)C2)cn1
InChIInChI=1S/C21H22N4O2/c1-16-6-7-18(11-23-16)21(26)25-12-19-5-3-9-24(19)13-20(14-25)27-15-17-4-2-8-22-10-17/h2-11,20H,12-15H2,1H3/t20-/m0/s1
InChIKeySKMADQPRSBOBLV-FQEVSTJZSA-N
XLogP2.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone with MolForge

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Related Compounds

2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-pyridazin-4-ylmethanone
CID 131656890
[(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 97458226
2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850894
[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridazin-4-ylmethanone
CID 124789381
2-cyclopentyloxy-1-[(4S)-4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 124785401
(2-methyl-1,3-thiazol-4-yl)-[(7R)-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124809043
4-(pyridin-3-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 131650570
(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124819094
[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 124794452
N,N-dimethyl-2-[[2-(3-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide
CID 131694408
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847927

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The IUPAC name of (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (CID 124816470) is (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.
What is the SMILES notation for (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The canonical SMILES for (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is Cc1ccc(C(=O)N2Cc3cccn3C[C@H](OCc3cccnc3)C2)cn1.
What is the InChIKey of (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The InChIKey is SKMADQPRSBOBLV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-16-6-7-18(11-23-16)21(26)25-12-19-5-3-9-24(19)13-20(14-25)27-15-17-4-2-8-22-10-17/h2-11,20H,12-15H2,1H3/t20-/m0/s1.
What are the key properties of (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone has a molecular weight of 362.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 124816470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).